(4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane

C54H90N6O6S13 — CID 165066595

About (4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane

(4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane (PubChem CID 165066595) has the molecular formula C54H90N6O6S13 and a molecular weight of 1336.22 g/mol. Its IUPAC name is (4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane.

Molecular Properties

• Compound Name: (4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane
• PubChem CID: 165066595
• Molecular Formula: C54H90N6O6S13
• Molecular Weight: 1336.22 g/mol
• Exact Mass: 1334.33
• IUPAC Name: (4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane
• SMILES: CC[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCC#CC#CCOC[C@@H](NC(=O)[C@H]3N4C(=O)[C@@H](CC(=S)[C@H](C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O.S.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C54H72N6O6S4.9H2S/c1-9-35(2)50(68)58-40-25-29-70-45-32-54(6,7)47(60(45)52(40)64)49(62)57-42(38-22-16-13-17-23-38)34-66-27-19-11-10-18-26-65-33-41(37-20-14-12-15-21-37)56-48(61)46-53(4,5)31-44-59(46)51(63)39(24-28-69-44)30-43(67)36(3)55-8;;;;;;;;;/h12-17,20-23,35-36,39-42,44-47,55H,9,24-34H2,1-8H3,(H,56,61)(H,57,62)(H,58,68);9*1H2/t35-,36+,39-,40+,41-,42-,44+,45+,46-,47-;;;;;;;;;/m1........./s1
• InChIKey: SBKHINFGZNNVOF-YBQRMDDISA-N
• XLogP: 8.25
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.22
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane?

The IUPAC name of (4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane (CID 165066595) is (4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane.

What is the SMILES notation for (4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane?

The canonical SMILES for (4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane is CC[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCC#CC#CCOC[C@@H](NC(=O)[C@H]3N4C(=O)[C@@H](CC(=S)[C@H](C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O.S.S.S.S.S.S.S.S.S.

What is the InChIKey of (4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane?

The InChIKey is SBKHINFGZNNVOF-YBQRMDDISA-N. The full InChI is InChI=1S/C54H72N6O6S4.9H2S/c1-9-35(2)50(68)58-40-25-29-70-45-32-54(6,7)47(60(45)52(40)64)49(62)57-42(38-22-16-13-17-23-38)34-66-27-19-11-10-18-26-65-33-41(37-20-14-12-15-21-37)56-48(61)46-53(4,5)31-44-59(46)51(63)39(24-28-69-44)30-43(67)36(3)55-8;;;;;;;;;/h12-17,20-23,35-36,39-42,44-47,55H,9,24-34H2,1-8H3,(H,56,61)(H,57,62)(H,58,68);9*1H2/t35-,36+,39-,40+,41-,42-,44+,45+,46-,47-;;;;;;;;;/m1........./s1.

What are the key properties of (4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane?

(4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane has a molecular weight of 1336.22 g/mol, XLogP of 8.25, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,9aS)-N-[(1S)-2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[(3S)-3-(methylamino)-2-sulfanylidenebutyl]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide;sulfane is sourced from PubChem (CID 165066595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).