(4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C28H42N4O4S — CID 170661301

About (4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 170661301) has the molecular formula C28H42N4O4S and a molecular weight of 530.74 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 170661301
• Molecular Formula: C28H42N4O4S
• Molecular Weight: 530.74 g/mol
• Exact Mass: 530.29
• IUPAC Name: (4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CCCCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]2CC1(C)C
• InChI: InChI=1S/C28H42N4O4S/c1-6-7-13-36-21-15-18-10-8-9-11-19(18)23(21)31-26(34)24-28(3,4)16-22-32(24)27(35)20(12-14-37-22)30-25(33)17(2)29-5/h8-11,17,20-24,29H,6-7,12-16H2,1-5H3,(H,30,33)(H,31,34)/t17-,20-,21+,22-,23-,24+/m0/s1
• InChIKey: UEEIXDGISOCCHE-QECFBVRUSA-N
• XLogP: 2.77
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.74
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The IUPAC name of (4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 170661301) is (4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

What is the SMILES notation for (4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The canonical SMILES for (4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CCCCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]2CC1(C)C.

What is the InChIKey of (4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The InChIKey is UEEIXDGISOCCHE-QECFBVRUSA-N. The full InChI is InChI=1S/C28H42N4O4S/c1-6-7-13-36-21-15-18-10-8-9-11-19(18)23(21)31-26(34)24-28(3,4)16-22-32(24)27(35)20(12-14-37-22)30-25(33)17(2)29-5/h8-11,17,20-24,29H,6-7,12-16H2,1-5H3,(H,30,33)(H,31,34)/t17-,20-,21+,22-,23-,24+/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

(4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 530.74 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(1S,2R)-2-butoxy-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 170661301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).