(4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane

C44H78N8O6S10 — CID 159456043

About (4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane

(4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane (PubChem CID 159456043) has the molecular formula C44H78N8O6S10 and a molecular weight of 1135.83 g/mol. Its IUPAC name is (4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane.

Molecular Properties

• Compound Name: (4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane
• PubChem CID: 159456043
• Molecular Formula: C44H78N8O6S10
• Molecular Weight: 1135.83 g/mol
• Exact Mass: 1134.33
• IUPAC Name: (4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)C(C(=O)Nc3ccc(CCc4ccc(NC(=O)[C@H]5N6C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@@H]6CC5(C)C)cc4)cc3)N2C1=O.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C44H62N8O6S2.8H2S/c1-25(45-7)37(53)49-31-19-21-59-33-23-43(3,4)35(51(33)41(31)57)39(55)47-29-15-11-27(12-16-29)9-10-28-13-17-30(18-14-28)48-40(56)36-44(5,6)24-34-52(36)42(58)32(20-22-60-34)50-38(54)26(2)46-8;;;;;;;;/h11-18,25-26,31-36,45-46H,9-10,19-24H2,1-8H3,(H,47,55)(H,48,56)(H,49,53)(H,50,54);8*1H2/t25-,26-,31-,32-,33-,34+,35?,36+;;;;;;;;/m0......../s1
• InChIKey: LTZFLILXYBMFJA-NVGKGUDTSA-N
• XLogP: 4.62
• TPSA: 181.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.83
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane?

The IUPAC name of (4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane (CID 159456043) is (4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane.

What is the SMILES notation for (4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane?

The canonical SMILES for (4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane is CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)C(C(=O)Nc3ccc(CCc4ccc(NC(=O)[C@H]5N6C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@@H]6CC5(C)C)cc4)cc3)N2C1=O.S.S.S.S.S.S.S.S.

What is the InChIKey of (4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane?

The InChIKey is LTZFLILXYBMFJA-NVGKGUDTSA-N. The full InChI is InChI=1S/C44H62N8O6S2.8H2S/c1-25(45-7)37(53)49-31-19-21-59-33-23-43(3,4)35(51(33)41(31)57)39(55)47-29-15-11-27(12-16-29)9-10-28-13-17-30(18-14-28)48-40(56)36-44(5,6)24-34-52(36)42(58)32(20-22-60-34)50-38(54)26(2)46-8;;;;;;;;/h11-18,25-26,31-36,45-46H,9-10,19-24H2,1-8H3,(H,47,55)(H,48,56)(H,49,53)(H,50,54);8*1H2/t25-,26-,31-,32-,33-,34+,35?,36+;;;;;;;;/m0......../s1.

What are the key properties of (4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane?

(4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane has a molecular weight of 1135.83 g/mol, XLogP of 4.62, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,9aS)-N-[4-[2-[4-[[(4S,7S,9aR)-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-carbonyl]amino]phenyl]ethyl]phenyl]-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;sulfane is sourced from PubChem (CID 159456043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).