methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H54N8O7 — CID 71516040

About methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71516040) has the molecular formula C46H54N8O7 and a molecular weight of 830.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71516040
• Molecular Formula: C46H54N8O7
• Molecular Weight: 830.99 g/mol
• Exact Mass: 830.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NC1(c2nc3c([nH]2)CCOc2cc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cc4)ccc2-3)CCC1)C(C)C
• InChI: InChI=1S/C46H54N8O7/c1-25(2)37(51-44(57)59-5)41(55)53-46(19-8-20-46)43-49-33-18-22-61-36-24-30(14-16-31(36)39(33)50-43)28-12-10-27(11-13-28)29-15-17-32-34(23-29)48-40(47-32)35-9-7-21-54(35)42(56)38(26(3)4)52-45(58)60-6/h10-17,23-26,35,37-38H,7-9,18-22H2,1-6H3,(H,47,48)(H,49,50)(H,51,57)(H,52,58)(H,53,55)/t35-,37?,38-/m0/s1
• InChIKey: RCVGMXUBURYAIT-PBIRQBRLSA-N
• XLogP: 7.14
• TPSA: 192.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.99
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71516040) is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC1(c2nc3c([nH]2)CCOc2cc(-c4ccc(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cc4)ccc2-3)CCC1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RCVGMXUBURYAIT-PBIRQBRLSA-N. The full InChI is InChI=1S/C46H54N8O7/c1-25(2)37(51-44(57)59-5)41(55)53-46(19-8-20-46)43-49-33-18-22-61-36-24-30(14-16-31(36)39(33)50-43)28-12-10-27(11-13-28)29-15-17-32-34(23-29)48-40(47-32)35-9-7-21-54(35)42(56)38(26(3)4)52-45(58)60-6/h10-17,23-26,35,37-38H,7-9,18-22H2,1-6H3,(H,47,48)(H,49,50)(H,51,57)(H,52,58)(H,53,55)/t35-,37?,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 830.99 g/mol, XLogP of 7.14, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-4,5-dihydro-3H-[1]benzoxepino[4,5-d]imidazol-8-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71516040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).