(4S,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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

C52H98N8O8S12 — CID 165034212

About (4S,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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 165034212) has the molecular formula C52H98N8O8S12 and a molecular weight of 1348.21 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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: 165034212
• Molecular Formula: C52H98N8O8S12
• Molecular Weight: 1348.21 g/mol
• Exact Mass: 1346.42
• IUPAC Name: (4S,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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@@H](C(=O)N[C@H](COCCCCCCOC[C@@H](NC(=O)[C@H]3N4C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O.S.S.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C52H78N8O8S2.10H2S/c1-33(53-7)45(61)55-37-23-27-69-41-29-51(3,4)43(59(41)49(37)65)47(63)57-39(35-19-13-11-14-20-35)31-67-25-17-9-10-18-26-68-32-40(36-21-15-12-16-22-36)58-48(64)44-52(5,6)30-42-60(44)50(66)38(24-28-70-42)56-46(62)34(2)54-8;;;;;;;;;;/h11-16,19-22,33-34,37-44,53-54H,9-10,17-18,23-32H2,1-8H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64);10*1H2/t33-,34-,37-,38-,39+,40+,41-,42-,43+,44+;;;;;;;;;;/m0........../s1
• InChIKey: NDBRYXWBNXPSCF-ZPKVKVQFSA-N
• XLogP: 5.79
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1348.21
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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 165034212) is (4S,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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@@H](C(=O)N[C@H](COCCCCCCOC[C@@H](NC(=O)[C@H]3N4C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O.S.S.S.S.S.S.S.S.S.S.

What is the InChIKey of (4S,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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 NDBRYXWBNXPSCF-ZPKVKVQFSA-N. The full InChI is InChI=1S/C52H78N8O8S2.10H2S/c1-33(53-7)45(61)55-37-23-27-69-41-29-51(3,4)43(59(41)49(37)65)47(63)57-39(35-19-13-11-14-20-35)31-67-25-17-9-10-18-26-68-32-40(36-21-15-12-16-22-36)58-48(64)44-52(5,6)30-42-60(44)50(66)38(24-28-70-42)56-46(62)34(2)54-8;;;;;;;;;;/h11-16,19-22,33-34,37-44,53-54H,9-10,17-18,23-32H2,1-8H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64);10*1H2/t33-,34-,37-,38-,39+,40+,41-,42-,43+,44+;;;;;;;;;;/m0........../s1.

What are the key properties of (4S,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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 1348.21 g/mol, XLogP of 5.79, 23 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)-2-[6-[(2S)-2-[[(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]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexoxy]-1-phenylethyl]-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 165034212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).