(4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide

C31H44N6O4S2 — CID 155137589

About (4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide

(4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide (PubChem CID 155137589) has the molecular formula C31H44N6O4S2 and a molecular weight of 628.87 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide
• PubChem CID: 155137589
• Molecular Formula: C31H44N6O4S2
• Molecular Weight: 628.87 g/mol
• Exact Mass: 628.29
• IUPAC Name: (4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide
• SMILES: CN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3C(=O)N3CCN(C(C)=O)CC3)N2C1=O
• InChI: InChI=1S/C31H44N6O4S2/c1-18(32-5)28(42)33-23-10-15-43-24-17-31(3,4)26(37(24)30(23)41)27(39)34-25-21-9-7-6-8-20(21)16-22(25)29(40)36-13-11-35(12-14-36)19(2)38/h6-9,18,22-26,32H,10-17H2,1-5H3,(H,33,42)(H,34,39)/t18-,22+,23-,24-,25-,26+/m0/s1
• InChIKey: PODJPMXNZVUBHI-VFWNGOIXSA-N
• XLogP: 1.69
• TPSA: 114.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.87
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide?

The IUPAC name of (4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide (CID 155137589) is (4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide.

What is the SMILES notation for (4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide?

The canonical SMILES for (4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide is CN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H]3c4ccccc4C[C@H]3C(=O)N3CCN(C(C)=O)CC3)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide?

The InChIKey is PODJPMXNZVUBHI-VFWNGOIXSA-N. The full InChI is InChI=1S/C31H44N6O4S2/c1-18(32-5)28(42)33-23-10-15-43-24-17-31(3,4)26(37(24)30(23)41)27(39)34-25-21-9-7-6-8-20(21)16-22(25)29(40)36-13-11-35(12-14-36)19(2)38/h6-9,18,22-26,32H,10-17H2,1-5H3,(H,33,42)(H,34,39)/t18-,22+,23-,24-,25-,26+/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide?

(4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide has a molecular weight of 628.87 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(1R,2R)-2-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-inden-1-yl]-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-carboxamide is sourced from PubChem (CID 155137589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).