methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H54N8O6 — CID 71283052

About methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71283052) has the molecular formula C46H54N8O6 and a molecular weight of 814.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71283052
• Molecular Formula: C46H54N8O6
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)CCc5[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc5-6)cc4)cc3[nH]2)CCC1)C(C)C
• InChI: InChI=1S/C46H54N8O6/c1-25(2)37(51-44(57)59-5)41(55)53-46(20-8-21-46)43-48-33-18-15-30(24-35(33)49-43)28-12-10-27(11-13-28)29-14-17-32-31(23-29)16-19-34-39(32)50-40(47-34)36-9-7-22-54(36)42(56)38(26(3)4)52-45(58)60-6/h10-15,17-18,23-26,36-38H,7-9,16,19-22H2,1-6H3,(H,47,50)(H,48,49)(H,51,57)(H,52,58)(H,53,55)/t36-,37-,38-/m0/s1
• InChIKey: AUZRDBDVOJZITJ-QXUSSCGESA-N
• XLogP: 7.31
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71283052) is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]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-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC1(c2nc3ccc(-c4ccc(-c5ccc6c(c5)CCc5[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc5-6)cc4)cc3[nH]2)CCC1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AUZRDBDVOJZITJ-QXUSSCGESA-N. The full InChI is InChI=1S/C46H54N8O6/c1-25(2)37(51-44(57)59-5)41(55)53-46(20-8-21-46)43-48-33-18-15-30(24-35(33)49-43)28-12-10-27(11-13-28)29-14-17-32-31(23-29)16-19-34-39(32)50-40(47-34)36-9-7-22-54(36)42(56)38(26(3)4)52-45(58)60-6/h10-15,17-18,23-26,36-38H,7-9,16,19-22H2,1-6H3,(H,47,50)(H,48,49)(H,51,57)(H,52,58)(H,53,55)/t36-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 814.99 g/mol, XLogP of 7.31, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclobutyl]-3H-benzimidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71283052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).