(4R,7S,9aS)-N-[(1S)-2-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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

C55H91N7O6S14 — CID 157175970

IUPAC(4R,7S,9aS)-N-[(1S)-2-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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
SMILESCC[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](C(=O)CCC#CC#CCNC(=O)[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.S
InChIInChI=1S/C55H71N7O6S4.10H2S/c1-9-34(2)51(70)58-39-27-30-72-43-33-55(6,7)47(62(43)53(39)68)49(65)59-44(36-21-15-13-16-22-36)40(63)25-19-11-10-12-20-28-57-48(64)45(37-23-17-14-18-24-37)60-50(66)46-54(4,5)32-42-61(46)52(67)38(26-29-71-42)31-41(69)35(3)56-8;;;;;;;;;;/h13-18,21-24,34-35,38-39,42-47,56H,9,19,25-33H2,1-8H3,(H,57,64)(H,58,70)(H,59,65)(H,60,66);10*1H2/t34-,35+,38-,39+,42+,43+,44+,45+,46-,47-;;;;;;;;;;/m1........../s1
InChIKeyANZVFDHOGYQPLU-RMTBLGQQSA-N
MW1395.31 g/mol
LogP7.80
Rot. Bonds18

About (4R,7S,9aS)-N-[(1S)-2-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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 157175970) has the molecular formula C55H91N7O6S14 and a molecular weight of 1395.31 g/mol. Its IUPAC name is (4R,7S,9aS)-N-[(1S)-2-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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 CID157175970
Molecular FormulaC55H91N7O6S14
Molecular Weight1395.31 g/mol
Exact Mass1393.31
IUPAC Name(4R,7S,9aS)-N-[(1S)-2-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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
SMILESCC[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](C(=O)CCC#CC#CCNC(=O)[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.S
InChIInChI=1S/C55H71N7O6S4.10H2S/c1-9-34(2)51(70)58-39-27-30-72-43-33-55(6,7)47(62(43)53(39)68)49(65)59-44(36-21-15-13-16-22-36)40(63)25-19-11-10-12-20-28-57-48(64)45(37-23-17-14-18-24-37)60-50(66)46-54(4,5)32-42-61(46)52(67)38(26-29-71-42)31-41(69)35(3)56-8;;;;;;;;;;/h13-18,21-24,34-35,38-39,42-47,56H,9,19,25-33H2,1-8H3,(H,57,64)(H,58,70)(H,59,65)(H,60,66);10*1H2/t34-,35+,38-,39+,42+,43+,44+,45+,46-,47-;;;;;;;;;;/m1........../s1
InChIKeyANZVFDHOGYQPLU-RMTBLGQQSA-N
XLogP7.80
TPSA169.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.31
LogP ≤ 57.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R,7S,9aS)-N-[(1S)-2-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,9aS)-N-[(1S)-2-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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 157175970) is (4R,7S,9aS)-N-[(1S)-2-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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](C(=O)CCC#CC#CCNC(=O)[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.S.
What is the InChIKey of (4R,7S,9aS)-N-[(1S)-2-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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 ANZVFDHOGYQPLU-RMTBLGQQSA-N. The full InChI is InChI=1S/C55H71N7O6S4.10H2S/c1-9-34(2)51(70)58-39-27-30-72-43-33-55(6,7)47(62(43)53(39)68)49(65)59-44(36-21-15-13-16-22-36)40(63)25-19-11-10-12-20-28-57-48(64)45(37-23-17-14-18-24-37)60-50(66)46-54(4,5)32-42-61(46)52(67)38(26-29-71-42)31-41(69)35(3)56-8;;;;;;;;;;/h13-18,21-24,34-35,38-39,42-47,56H,9,19,25-33H2,1-8H3,(H,57,64)(H,58,70)(H,59,65)(H,60,66);10*1H2/t34-,35+,38-,39+,42+,43+,44+,45+,46-,47-;;;;;;;;;;/m1........../s1.
What are the key properties of (4R,7S,9aS)-N-[(1S)-2-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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 1395.31 g/mol, XLogP of 7.80, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,9aS)-N-[(1S)-2-[[(9S)-9-[[(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]-8-oxo-9-phenylnona-2,4-diynyl]amino]-2-oxo-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 157175970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).