methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C43H63N7O5S3 — CID 158303958

About methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 158303958) has the molecular formula C43H63N7O5S3 and a molecular weight of 854.22 g/mol. Its IUPAC name is methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• PubChem CID: 158303958
• Molecular Formula: C43H63N7O5S3
• Molecular Weight: 854.22 g/mol
• Exact Mass: 853.41
• IUPAC Name: methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H](C(=O)N1CCCCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)cc3)cc2)C1)C(C)C.S.S.S
• InChI: InChI=1S/C43H57N7O5.3H2S/c1-27(2)29(5)41(51)50-22-11-12-36(50)40-44-24-34(46-40)32-17-13-30(14-18-32)31-15-19-33(20-16-31)39-35-26-55-23-10-8-7-9-21-49(25-37(45-35)47-39)42(52)38(28(3)4)48-43(53)54-6;;;/h13-20,24,27-29,36,38H,7-12,21-23,25-26H2,1-6H3,(H,44,46)(H,45,47)(H,48,53);3*1H2/t29-,36-,38-;;;/m0.../s1
• InChIKey: GMVQEIVJUFUFLB-NUKJPPNZSA-N
• XLogP: 8.23
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.22
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The IUPAC name of methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 158303958) is methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

What is the SMILES notation for methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The canonical SMILES for methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1CCCCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)cc3)cc2)C1)C(C)C.S.S.S.

What is the InChIKey of methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The InChIKey is GMVQEIVJUFUFLB-NUKJPPNZSA-N. The full InChI is InChI=1S/C43H57N7O5.3H2S/c1-27(2)29(5)41(51)50-22-11-12-36(50)40-44-24-34(46-40)32-17-13-30(14-18-32)31-15-19-33(20-16-31)39-35-26-55-23-10-8-7-9-21-49(25-37(45-35)47-39)42(52)38(28(3)4)48-43(53)54-6;;;/h13-20,24,27-29,36,38H,7-12,21-23,25-26H2,1-6H3,(H,44,46)(H,45,47)(H,48,53);3*1H2/t29-,36-,38-;;;/m0.../s1.

What are the key properties of methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 854.22 g/mol, XLogP of 8.23, 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-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 158303958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).