(4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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

C56H74N8O7S3 — CID 164738071

About (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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 164738071) has the molecular formula C56H74N8O7S3 and a molecular weight of 1067.46 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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: 164738071
• Molecular Formula: C56H74N8O7S3
• Molecular Weight: 1067.46 g/mol
• Exact Mass: 1066.48
• IUPAC Name: (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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: CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCc3ccc(CO[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=S)[C@H](C)NC)CCS[C@H]5CC4(C)C)cc3)N2C1=O
• InChI: InChI=1S/C56H74N8O7S3/c1-31(57-7)49(65)59-39-21-23-73-43-27-55(3,4)47(63(43)53(39)68)50(66)61-45-37-15-11-9-13-35(37)25-41(45)70-29-33-17-19-34(20-18-33)30-71-42-26-36-14-10-12-16-38(36)46(42)62-51(67)48-56(5,6)28-44-64(48)54(69)40(22-24-74-44)60-52(72)32(2)58-8/h9-20,31-32,39-48,57-58H,21-30H2,1-8H3,(H,59,65)(H,60,72)(H,61,66)(H,62,67)/t31-,32-,39-,40-,41+,42+,43-,44-,45-,46-,47+,48+/m0/s1
• InChIKey: ZJAUQRGJMFNGRT-PKYDDPRRSA-N
• XLogP: 5.45
• TPSA: 182.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1067.46
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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 164738071) is (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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 CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3OCc3ccc(CO[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=S)[C@H](C)NC)CCS[C@H]5CC4(C)C)cc3)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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 ZJAUQRGJMFNGRT-PKYDDPRRSA-N. The full InChI is InChI=1S/C56H74N8O7S3/c1-31(57-7)49(65)59-39-21-23-73-43-27-55(3,4)47(63(43)53(39)68)50(66)61-45-37-15-11-9-13-35(37)25-41(45)70-29-33-17-19-34(20-18-33)30-71-42-26-36-14-10-12-16-38(36)46(42)62-51(67)48-56(5,6)28-44-64(48)54(69)40(22-24-74-44)60-52(72)32(2)58-8/h9-20,31-32,39-48,57-58H,21-30H2,1-8H3,(H,59,65)(H,60,72)(H,61,66)(H,62,67)/t31-,32-,39-,40-,41+,42+,43-,44-,45-,46-,47+,48+/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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 1067.46 g/mol, XLogP of 5.45, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-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 164738071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).