(4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C38H45N7O6S — CID 155468549

About (4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 155468549) has the molecular formula C38H45N7O6S and a molecular weight of 727.89 g/mol. Its IUPAC name is (4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 155468549
• Molecular Formula: C38H45N7O6S
• Molecular Weight: 727.89 g/mol
• Exact Mass: 727.32
• IUPAC Name: (4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCSC2CC[C@@H](C(=O)N[C@@H](C(=O)NCc3ccc(CNC(=O)[C@@H](NC=O)c4ccccc4)cc3)c3ccccc3)N2C1=O
• InChI: InChI=1S/C38H45N7O6S/c1-24(39-2)34(47)43-29-19-20-52-31-18-17-30(45(31)38(29)51)35(48)44-33(28-11-7-4-8-12-28)37(50)41-22-26-15-13-25(14-16-26)21-40-36(49)32(42-23-46)27-9-5-3-6-10-27/h3-16,23-24,29-33,39H,17-22H2,1-2H3,(H,40,49)(H,41,50)(H,42,46)(H,43,47)(H,44,48)/t24-,29-,30-,31?,32-,33+/m0/s1
• InChIKey: COFSSMPVBPRMSP-MAVSTBNISA-N
• XLogP: 1.81
• TPSA: 177.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.89
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The IUPAC name of (4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 155468549) is (4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

What is the SMILES notation for (4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The canonical SMILES for (4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCSC2CC[C@@H](C(=O)N[C@@H](C(=O)NCc3ccc(CNC(=O)[C@@H](NC=O)c4ccccc4)cc3)c3ccccc3)N2C1=O.

What is the InChIKey of (4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The InChIKey is COFSSMPVBPRMSP-MAVSTBNISA-N. The full InChI is InChI=1S/C38H45N7O6S/c1-24(39-2)34(47)43-29-19-20-52-31-18-17-30(45(31)38(29)51)35(48)44-33(28-11-7-4-8-12-28)37(50)41-22-26-15-13-25(14-16-26)21-40-36(49)32(42-23-46)27-9-5-3-6-10-27/h3-16,23-24,29-33,39H,17-22H2,1-2H3,(H,40,49)(H,41,50)(H,42,46)(H,43,47)(H,44,48)/t24-,29-,30-,31?,32-,33+/m0/s1.

What are the key properties of (4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

(4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 727.89 g/mol, XLogP of 1.81, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-N-[(1R)-2-[[4-[[[(2S)-2-formamido-2-phenylacetyl]amino]methyl]phenyl]methylamino]-2-oxo-1-phenylethyl]-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 155468549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).