(4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid

C15H19N3O4S3 — CID 22871575

IUPAC(4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
SMILESO=C(N[C@H]1CCS[C@H]2CC[C@@H](C(=O)O)N2C1=O)C(S)Cc1cscn1
InChIInChI=1S/C15H19N3O4S3/c19-13(11(23)5-8-6-24-7-16-8)17-9-3-4-25-12-2-1-10(15(21)22)18(12)14(9)20/h6-7,9-12,23H,1-5H2,(H,17,19)(H,21,22)/t9-,10-,11?,12-/m0/s1
InChIKeyVYPPNVHLIYADPM-NTUYEHIUSA-N
MW401.54 g/mol
LogP1.01
Rot. Bonds5

About (4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid

(4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid (PubChem CID 22871575) has the molecular formula C15H19N3O4S3 and a molecular weight of 401.54 g/mol. Its IUPAC name is (4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid.

Molecular Properties

Compound Name(4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
PubChem CID22871575
Molecular FormulaC15H19N3O4S3
Molecular Weight401.54 g/mol
Exact Mass401.05
IUPAC Name(4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid
SMILESO=C(N[C@H]1CCS[C@H]2CC[C@@H](C(=O)O)N2C1=O)C(S)Cc1cscn1
InChIInChI=1S/C15H19N3O4S3/c19-13(11(23)5-8-6-24-7-16-8)17-9-3-4-25-12-2-1-10(15(21)22)18(12)14(9)20/h6-7,9-12,23H,1-5H2,(H,17,19)(H,21,22)/t9-,10-,11?,12-/m0/s1
InChIKeyVYPPNVHLIYADPM-NTUYEHIUSA-N
XLogP1.01
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?
The IUPAC name of (4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid (CID 22871575) is (4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid.
What is the SMILES notation for (4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?
The canonical SMILES for (4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid is O=C(N[C@H]1CCS[C@H]2CC[C@@H](C(=O)O)N2C1=O)C(S)Cc1cscn1.
What is the InChIKey of (4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?
The InChIKey is VYPPNVHLIYADPM-NTUYEHIUSA-N. The full InChI is InChI=1S/C15H19N3O4S3/c19-13(11(23)5-8-6-24-7-16-8)17-9-3-4-25-12-2-1-10(15(21)22)18(12)14(9)20/h6-7,9-12,23H,1-5H2,(H,17,19)(H,21,22)/t9-,10-,11?,12-/m0/s1.
What are the key properties of (4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid?
(4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid has a molecular weight of 401.54 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aS)-5-oxo-4-[[2-sulfanyl-3-(1,3-thiazol-4-yl)propanoyl]amino]-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid is sourced from PubChem (CID 22871575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).