methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H56N8O6 — CID 71282861

About methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-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-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71282861) has the molecular formula C48H56N8O6 and a molecular weight of 841.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-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-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71282861
• Molecular Formula: C48H56N8O6
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NC1(c2nc3c(ccc4cc(-c5ccc(-c6ccc7nc([C@@H]8CCCN8C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c7c6)cc5)ccc43)[nH]2)CCCCC1)C(C)C
• InChI: InChI=1S/C48H56N8O6/c1-27(2)39(53-46(59)61-5)43(57)55-48(22-8-7-9-23-48)45-51-36-21-18-33-25-31(16-19-34(33)41(36)52-45)29-12-14-30(15-13-29)32-17-20-35-37(26-32)50-42(49-35)38-11-10-24-56(38)44(58)40(28(3)4)54-47(60)62-6/h12-21,25-28,38-40H,7-11,22-24H2,1-6H3,(H,49,50)(H,51,52)(H,53,59)(H,54,60)(H,55,57)/t38-,39-,40-/m0/s1
• InChIKey: CEXKHYIGVDVZPH-MXVPUGLGSA-N
• XLogP: 8.63
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	8.63
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-[6-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-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-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71282861) is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-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-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-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-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC1(c2nc3c(ccc4cc(-c5ccc(-c6ccc7nc([C@@H]8CCCN8C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c7c6)cc5)ccc43)[nH]2)CCCCC1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CEXKHYIGVDVZPH-MXVPUGLGSA-N. The full InChI is InChI=1S/C48H56N8O6/c1-27(2)39(53-46(59)61-5)43(57)55-48(22-8-7-9-23-48)45-51-36-21-18-33-25-31(16-19-34(33)41(36)52-45)29-12-14-30(15-13-29)32-17-20-35-37(26-32)50-42(49-35)38-11-10-24-56(38)44(58)40(28(3)4)54-47(60)62-6/h12-21,25-28,38-40H,7-11,22-24H2,1-6H3,(H,49,50)(H,51,52)(H,53,59)(H,54,60)(H,55,57)/t38-,39-,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-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-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 841.03 g/mol, XLogP of 8.63, 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-[6-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclohexyl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71282861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).