methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C44H50N8O6 — CID 70649265

About methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 70649265) has the molecular formula C44H50N8O6 and a molecular weight of 786.93 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 70649265
• Molecular Formula: C44H50N8O6
• Molecular Weight: 786.93 g/mol
• Exact Mass: 786.39
• IUPAC Name: methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCC6)[nH]c5c4)ccc3c2)[nH]1)C1CCC1
• InChI: InChI=1S/C44H50N8O6/c1-57-43(55)49-37(25-7-3-8-25)41(53)51-19-5-11-35(51)39-45-24-34(48-39)31-16-15-27-21-28(13-14-29(27)22-31)30-17-18-32-33(23-30)47-40(46-32)36-12-6-20-52(36)42(54)38(26-9-4-10-26)50-44(56)58-2/h13-18,21-26,35-38H,3-12,19-20H2,1-2H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56)/t35-,36-,37-,38-/m0/s1
• InChIKey: ORWYCTHLUYZDRG-ZQWQDMLBSA-N
• XLogP: 7.15
• 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	786.93
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 70649265) is methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCC6)[nH]c5c4)ccc3c2)[nH]1)C1CCC1.

What is the InChIKey of methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is ORWYCTHLUYZDRG-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H50N8O6/c1-57-43(55)49-37(25-7-3-8-25)41(53)51-19-5-11-35(51)39-45-24-34(48-39)31-16-15-27-21-28(13-14-29(27)22-31)30-17-18-32-33(23-30)47-40(46-32)36-12-6-20-52(36)42(54)38(26-9-4-10-26)50-44(56)58-2/h13-18,21-26,35-38H,3-12,19-20H2,1-2H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56)/t35-,36-,37-,38-/m0/s1.

What are the key properties of methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 786.93 g/mol, XLogP of 7.15, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-cyclobutyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70649265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).