(4S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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

C54H74N8O6S4 — CID 155137692

About (4S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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 155137692) has the molecular formula C54H74N8O6S4 and a molecular weight of 1059.50 g/mol. Its IUPAC name is (4S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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: 155137692
• Molecular Formula: C54H74N8O6S4
• Molecular Weight: 1059.50 g/mol
• Exact Mass: 1058.46
• IUPAC Name: (4S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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(C(=O)N[C@H](COCc3ccc(COC[C@@H](NC(=O)C4N5C(=O)[C@@H](NC(=S)[C@H](C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)cc3)c3ccccc3)N2C1=O
• InChI: InChI=1S/C54H74N8O6S4/c1-33(55-7)49(69)59-39-23-25-71-43-27-53(3,4)45(61(43)51(39)65)47(63)57-41(37-15-11-9-12-16-37)31-67-29-35-19-21-36(22-20-35)30-68-32-42(38-17-13-10-14-18-38)58-48(64)46-54(5,6)28-44-62(46)52(66)40(24-26-72-44)60-50(70)34(2)56-8/h9-22,33-34,39-46,55-56H,23-32H2,1-8H3,(H,57,63)(H,58,64)(H,59,69)(H,60,70)/t33-,34-,39-,40-,41+,42+,43-,44-,45?,46?/m0/s1
• InChIKey: ZDZWQJBLZZAPTL-BGHIXOQOSA-N
• XLogP: 6.40
• TPSA: 165.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1059.50
LogP ≤ 5	6.40
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,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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 155137692) is (4S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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(C(=O)N[C@H](COCc3ccc(COC[C@@H](NC(=O)C4N5C(=O)[C@@H](NC(=S)[C@H](C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)cc3)c3ccccc3)N2C1=O.

What is the InChIKey of (4S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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 ZDZWQJBLZZAPTL-BGHIXOQOSA-N. The full InChI is InChI=1S/C54H74N8O6S4/c1-33(55-7)49(69)59-39-23-25-71-43-27-53(3,4)45(61(43)51(39)65)47(63)57-41(37-15-11-9-12-16-37)31-67-29-35-19-21-36(22-20-35)30-68-32-42(38-17-13-10-14-18-38)58-48(64)46-54(5,6)28-44-62(46)52(66)40(24-26-72-44)60-50(70)34(2)56-8/h9-22,33-34,39-46,55-56H,23-32H2,1-8H3,(H,57,63)(H,58,64)(H,59,69)(H,60,70)/t33-,34-,39-,40-,41+,42+,43-,44-,45?,46?/m0/s1.

What are the key properties of (4S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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 1059.50 g/mol, XLogP of 6.40, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,9aS)-N-[(1S)-2-[[4-[[(2S)-2-[[(4S,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-phenylethoxy]methyl]phenyl]methoxy]-1-phenylethyl]-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 155137692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).