Molecules/(2S)-2-{[(1S,3aR,6aS)-2-(1H-indole-2-carbonyl)-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
(2S)-2-{[(1S,3aR,6aS)-2-(1H-indole-2-carbonyl)-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
(2S)-2-[[(3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
Molecular Identity
(2S)-2-{[(1S,3aR,6aS)-2-(1H-indole-2-carbonyl)-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
(2S)-2-[[(3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
PubChem CID: 162695402
2D Structure
Properties
C25H32N4O7S
Molecular Formula
532.60
Molecular Weight
g/mol
532.1992
Exact Mass
Da
1.1
XLogP
Drug-like (Lipinski: < 5)
177
TPSA
May have limited oral absorption
5
H-Bond Donors
7
H-Bond Acceptors
1000
Complexity
SMILES
Canonical SMILES
SMILES: C1CC2CN(C(C2C1)C(=O)NC(CC3CCCNC3=O)C(O)S(=O)(=O)O)C(=O)C4=CC5=CC=CC=C5N4Isomeric SMILES
SMILES: C1C[C@H]2CN([C@@H]([C@H]2C1)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(O)S(=O)(=O)O)C(=O)C4=CC5=CC=CC=C5N4Synonyms(5)
compound 58 [WO2021252491A1]GTPL12043ALG097558ALG-097558(2S)-2-{[(1S,3aR,6aS)-2-(1H-indole-2-carbonyl)-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
Data from PubChem (NCBI)
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Molecular Structure
(2S)-2-{[(1S,3aR,6aS)-2-(1H-indole-2-carbonyl)-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
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Drug Network
Trials and conditions connected to (2S)-2-{[(1S,3aR,6aS)-2-(1H-indole-2-carbonyl)-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
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