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

C49H73N7O5S6 — CID 161395380

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

methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 161395380) has the molecular formula C49H73N7O5S6 and a molecular weight of 1032.57 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• PubChem CID: 161395380
• Molecular Formula: C49H73N7O5S6
• Molecular Weight: 1032.57 g/mol
• Exact Mass: 1031.40
• IUPAC Name: methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@]2(CCCOC2)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@@H](C)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.S.S.S.S.S.S
• InChI: InChI=1S/C49H61N7O5.6H2S/c1-28(2)30(5)46(57)56-39-11-8-7-10-35(39)23-40(56)44-50-25-38(52-44)32-14-12-31(13-15-32)33-16-18-36-34(22-33)17-19-37-43(36)53-45(51-37)41-24-49(20-9-21-61-27-49)26-55(41)47(58)42(29(3)4)54-48(59)60-6;;;;;;/h12-19,22,25,28-30,35,39-42H,7-11,20-21,23-24,26-27H2,1-6H3,(H,50,52)(H,51,53)(H,54,59);6*1H2/t30-,35-,39-,40-,41-,42-,49-;;;;;;/m0....../s1
• InChIKey: VTNIQOSWSZDSOJ-NLCHCTGCSA-N
• XLogP: 10.03
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.57
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 161395380) is methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

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

The canonical SMILES for methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1C[C@]2(CCCOC2)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@@H](C)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.S.S.S.S.S.S.

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

The InChIKey is VTNIQOSWSZDSOJ-NLCHCTGCSA-N. The full InChI is InChI=1S/C49H61N7O5.6H2S/c1-28(2)30(5)46(57)56-39-11-8-7-10-35(39)23-40(56)44-50-25-38(52-44)32-14-12-31(13-15-32)33-16-18-36-34(22-33)17-19-37-43(36)53-45(51-37)41-24-49(20-9-21-61-27-49)26-55(41)47(58)42(29(3)4)54-48(59)60-6;;;;;;/h12-19,22,25,28-30,35,39-42H,7-11,20-21,23-24,26-27H2,1-6H3,(H,50,52)(H,51,53)(H,54,59);6*1H2/t30-,35-,39-,40-,41-,42-,49-;;;;;;/m0....../s1.

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

methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 1032.57 g/mol, XLogP of 10.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3S,5S)-3-[7-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-7-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 161395380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).