Molecules/4-Amino-2-[[24-[[2-[[2-[[24-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-21-(3-carbamimidamidopropyl)-18-methyl-15-methylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-12-butan-2-yl-6,9-bis(1-hydroxyethyl)-21-(hydroxymethyl)-15-methylidene-18-(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]-4-oxobutanoic acid
4-Amino-2-[[24-[[2-[[2-[[24-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-21-(3-carbamimidamidopropyl)-18-methyl-15-methylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-12-butan-2-yl-6,9-bis(1-hydroxyethyl)-21-(hydroxymethyl)-15-methylidene-18-(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]-4-oxobutanoic acid
4-amino-2-[[24-[[2-[[2-[[24-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-21-(3-carbamimidamidopropyl)-18-methyl-15-methylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-12-butan-2-yl-6,9-bis(1-hydroxyethyl)-21-(hydroxymethyl)-15-methylidene-18-(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]-4-oxobutanoic acid
Molecular Identity
4-Amino-2-[[24-[[2-[[2-[[24-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-21-(3-carbamimidamidopropyl)-18-methyl-15-methylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-12-butan-2-yl-6,9-bis(1-hydroxyethyl)-21-(hydroxymethyl)-15-methylidene-18-(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]-4-oxobutanoic acid
4-amino-2-[[24-[[2-[[2-[[24-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-21-(3-carbamimidamidopropyl)-18-methyl-15-methylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-12-butan-2-yl-6,9-bis(1-hydroxyethyl)-21-(hydroxymethyl)-15-methylidene-18-(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]-4-oxobutanoic acid
PubChem CID: 44227772
2D Structure
Properties
C84H139N25O29S2
Molecular Formula
2027.30
Molecular Weight
g/mol
2025.9612
Exact Mass
Da
-6.9
XLogP
Drug-like (Lipinski: < 5)
919
TPSA
May have limited oral absorption
31
H-Bond Donors
33
H-Bond Acceptors
4470
Complexity
SMILES
Canonical SMILES
SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCC(C(=O)NC(C(=O)NC(C(=O)NC(=C)C(=O)N1)CC(C)C)CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C2CSCC(C(=O)NC(C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(C)C)CC(C)C)CC(C)C)C)CCCNC(=N)N)NC(=O)CNC(=O)C(C(C)O)N)C(=O)NC(CC(=O)N)C(=O)O)C(C)O)C(C)OIsomeric SMILES
SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCC(C(=O)NC(C(=O)NC(C(=O)NC(=C)C(=O)N1)CC(C)C)CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C2CSCC(C(=O)NC(C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(C)C)CC(C)C)CC(C)C)C)CCCNC(=N)N)NC(=O)CNC(=O)C(C(C)O)N)C(=O)NC(CC(=O)N)C(=O)O)C(C)O)C(C)OSynonyms(1)
SapB
Data from PubChem (NCBI)
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Molecular Structure
4-Amino-2-[[24-[[2-[[2-[[24-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-21-(3-carbamimidamidopropyl)-18-methyl-15-methylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-12-butan-2-yl-6,9-bis(1-hydroxyethyl)-21-(hydroxymethyl)-15-methylidene-18-(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]-4-oxobutanoic acid
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Drug Network
Trials and conditions connected to 4-Amino-2-[[24-[[2-[[2-[[24-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-21-(3-carbamimidamidopropyl)-18-methyl-15-methylidene-6,9,12-tris(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-12-butan-2-yl-6,9-bis(1-hydroxyethyl)-21-(hydroxymethyl)-15-methylidene-18-(2-methylpropyl)-5,8,11,14,17,20,23-heptaoxo-1-thia-4,7,10,13,16,19,22-heptazacyclopentacosane-3-carbonyl]amino]-4-oxobutanoic acid
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