(4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane

C56H96N6O8S12 — CID 162058154

About (4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane

(4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane (PubChem CID 162058154) has the molecular formula C56H96N6O8S12 and a molecular weight of 1366.22 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane.

Molecular Properties

• Compound Name: (4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane
• PubChem CID: 162058154
• Molecular Formula: C56H96N6O8S12
• Molecular Weight: 1366.22 g/mol
• Exact Mass: 1364.39
• IUPAC Name: (4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane
• SMILES: CC[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCc3ccc(COC[C@@H](CC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)cc3)c3ccccc3)N2C1=O.S.S.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C56H76N6O8S2.10H2S/c1-9-35(2)50(64)58-42-24-26-72-47-30-56(6,7)49(62(47)54(42)68)52(66)60-44(40-18-14-11-15-19-40)34-70-32-38-22-20-37(21-23-38)31-69-33-41(39-16-12-10-13-17-39)28-45(63)48-55(4,5)29-46-61(48)53(67)43(25-27-71-46)59-51(65)36(3)57-8;;;;;;;;;;/h10-23,35-36,41-44,46-49,57H,9,24-34H2,1-8H3,(H,58,64)(H,59,65)(H,60,66);10*1H2/t35-,36+,41-,42+,43+,44-,46+,47+,48-,49-;;;;;;;;;;/m1........../s1
• InChIKey: YZLOLCPKAFBPDW-LAZFIKSHSA-N
• XLogP: 8.25
• TPSA: 175.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.22
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane?

The IUPAC name of (4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane (CID 162058154) is (4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane.

What is the SMILES notation for (4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane?

The canonical SMILES for (4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane is CC[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCc3ccc(COC[C@@H](CC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)cc3)c3ccccc3)N2C1=O.S.S.S.S.S.S.S.S.S.S.

What is the InChIKey of (4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane?

The InChIKey is YZLOLCPKAFBPDW-LAZFIKSHSA-N. The full InChI is InChI=1S/C56H76N6O8S2.10H2S/c1-9-35(2)50(64)58-42-24-26-72-47-30-56(6,7)49(62(47)54(42)68)52(66)60-44(40-18-14-11-15-19-40)34-70-32-38-22-20-37(21-23-38)31-69-33-41(39-16-12-10-13-17-39)28-45(63)48-55(4,5)29-46-61(48)53(67)43(25-27-71-46)59-51(65)36(3)57-8;;;;;;;;;;/h10-23,35-36,41-44,46-49,57H,9,24-34H2,1-8H3,(H,58,64)(H,59,65)(H,60,66);10*1H2/t35-,36+,41-,42+,43+,44-,46+,47+,48-,49-;;;;;;;;;;/m1........../s1.

What are the key properties of (4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane?

(4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane has a molecular weight of 1366.22 g/mol, XLogP of 8.25, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(1S)-2-[[4-[[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]methyl]phenyl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane is sourced from PubChem (CID 162058154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).