(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid

C38H50N4O8S3 — CID 157311329

About (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid

(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid (PubChem CID 157311329) has the molecular formula C38H50N4O8S3 and a molecular weight of 787.04 g/mol. Its IUPAC name is (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid.

Molecular Properties

• Compound Name: (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
• PubChem CID: 157311329
• Molecular Formula: C38H50N4O8S3
• Molecular Weight: 787.04 g/mol
• Exact Mass: 786.28
• IUPAC Name: (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid
• SMILES: CC1(C)CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O.O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
• InChI: InChI=1S/C19H24N2O4S2.C19H26N2O4S/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23;1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25);3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t13-,14-,15-,16-;14-,15-/m00/s1
• InChIKey: BDBOGXZVRSSRHA-LVQVKHJJSA-N
• XLogP: 3.83
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.04
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid?

The IUPAC name of (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid (CID 157311329) is (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid.

What is the SMILES notation for (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid?

The canonical SMILES for (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid is CC1(C)CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O.O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1.

What is the InChIKey of (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid?

The InChIKey is BDBOGXZVRSSRHA-LVQVKHJJSA-N. The full InChI is InChI=1S/C19H24N2O4S2.C19H26N2O4S/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23;1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25);3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t13-,14-,15-,16-;14-,15-/m00/s1.

What are the key properties of (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid?

(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid has a molecular weight of 787.04 g/mol, XLogP of 3.83, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid;2-[(6S)-2,2-dimethyl-7-oxo-6-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid is sourced from PubChem (CID 157311329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).