methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C47H75N7O5S7 — CID 159219503

About methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 159219503) has the molecular formula C47H75N7O5S7 and a molecular weight of 1042.63 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• PubChem CID: 159219503
• Molecular Formula: C47H75N7O5S7
• Molecular Weight: 1042.63 g/mol
• Exact Mass: 1041.39
• IUPAC Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@]7(CCCOC7)CN6C(=O)[C@@H](C)C(C)C)[nH]5)cc4)cc3)[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.S.S.S.S.S.S.S
• InChI: InChI=1S/C47H61N7O5.7H2S/c1-28(2)30(5)44(55)53-26-47(20-9-21-59-27-47)23-40(53)43-49-25-37(51-43)34-18-14-32(15-19-34)31-12-16-33(17-13-31)36-24-48-42(50-36)39-22-35-10-7-8-11-38(35)54(39)45(56)41(29(3)4)52-46(57)58-6;;;;;;;/h12-19,24-25,28-30,35,38-41H,7-11,20-23,26-27H2,1-6H3,(H,48,50)(H,49,51)(H,52,57);7*1H2/t30-,35-,38-,39-,40-,41-,47-;;;;;;;/m0......./s1
• InChIKey: KRMTZMCIOYMMLW-BAMBHDPTSA-N
• XLogP: 9.50
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.63
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The IUPAC name of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 159219503) is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The canonical SMILES for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@@]7(CCCOC7)CN6C(=O)[C@@H](C)C(C)C)[nH]5)cc4)cc3)[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.S.S.S.S.S.S.S.

What is the InChIKey of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The InChIKey is KRMTZMCIOYMMLW-BAMBHDPTSA-N. The full InChI is InChI=1S/C47H61N7O5.7H2S/c1-28(2)30(5)44(55)53-26-47(20-9-21-59-27-47)23-40(53)43-49-25-37(51-43)34-18-14-32(15-19-34)31-12-16-33(17-13-31)36-24-48-42(50-36)39-22-35-10-7-8-11-38(35)54(39)45(56)41(29(3)4)52-46(57)58-6;;;;;;;/h12-19,24-25,28-30,35,38-41H,7-11,20-23,26-27H2,1-6H3,(H,48,50)(H,49,51)(H,52,57);7*1H2/t30-,35-,38-,39-,40-,41-,47-;;;;;;;/m0......./s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 1042.63 g/mol, XLogP of 9.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 159219503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).