methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H54N8O6 — CID 67313211

About methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67313211) has the molecular formula C44H54N8O6 and a molecular weight of 790.97 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67313211
• Molecular Formula: C44H54N8O6
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.42
• IUPAC Name: methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cc(C)c(-c4ccc5nc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3C)cc2[nH]1)C(C)C
• InChI: InChI=1S/C44H54N8O6/c1-23(2)37(49-43(55)57-7)41(53)51-17-9-11-35(51)39-45-31-15-13-27(21-33(31)47-39)29-19-26(6)30(20-25(29)5)28-14-16-32-34(22-28)48-40(46-32)36-12-10-18-52(36)42(54)38(24(3)4)50-44(56)58-8/h13-16,19-24,35-38H,9-12,17-18H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35?,36?,37-,38?/m0/s1
• InChIKey: DYVMDPUQYTYVGF-MQGXKSEGSA-N
• XLogP: 7.48
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67313211) is methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cc(C)c(-c4ccc5nc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3C)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DYVMDPUQYTYVGF-MQGXKSEGSA-N. The full InChI is InChI=1S/C44H54N8O6/c1-23(2)37(49-43(55)57-7)41(53)51-17-9-11-35(51)39-45-31-15-13-27(21-33(31)47-39)29-19-26(6)30(20-25(29)5)28-14-16-32-34(22-28)48-40(46-32)36-12-10-18-52(36)42(54)38(24(3)4)50-44(56)58-8/h13-16,19-24,35-38H,9-12,17-18H2,1-8H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35?,36?,37-,38?/m0/s1.

What are the key properties of methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 790.97 g/mol, XLogP of 7.48, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,5-dimethylphenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67313211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).