Spr-741
(2S,3R)-2-acetamido-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]butanamide
Molecular Identity
Spr-741
(2S,3R)-2-acetamido-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]butanamide
PubChem CID: 53323381
2D Structure
Properties
C44H73N13O13
Molecular Formula
992.10
Molecular Weight
g/mol
991.5451
Exact Mass
Da
-4.1
XLogP
Drug-like (Lipinski: < 5)
430
TPSA
May have limited oral absorption
16
H-Bond Donors
16
H-Bond Acceptors
1790
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCN)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C)C(C)O)CCN)CCNIsomeric SMILES
SMILES: C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC2=CC=CC=C2)CCN)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)C)OSynonyms(20)
SPR7411179330-52-9SPR-741NAB-741XQ4XZ5Y4KERefChem:185059SPR741 (NAB741)(2S,3R)-2-acetamido-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]butanamideNAB741orb1220271orb1984072CHEMBL1631770SCHEMBL21116156GTPL13250EX-A4067
Data from PubChem (NCBI)
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