methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C48H57N7O7S — CID 139302457

About methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 139302457) has the molecular formula C48H57N7O7S and a molecular weight of 876.09 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 139302457
• Molecular Formula: C48H57N7O7S
• Molecular Weight: 876.09 g/mol
• Exact Mass: 875.40
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)C1CCS[C@@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc32)[nH]1)C(C)CC1CCC1
• InChI: InChI=1S/C48H57N7O7S/c1-27(24-28-6-4-7-28)39(53-47(58)60-2)42(56)35-19-23-63-43(35)45-50-36-16-14-33-25-32(13-15-34(33)41(36)52-45)29-9-11-30(12-10-29)37-26-49-44(51-37)38-8-5-20-55(38)46(57)40(54-48(59)61-3)31-17-21-62-22-18-31/h9-16,25-28,31,35,38-40,43H,4-8,17-24H2,1-3H3,(H,49,51)(H,50,52)(H,53,58)(H,54,59)/t27?,35?,38-,39-,40-,43-/m0/s1
• InChIKey: KBLFNQBFKZUESU-IKFZDKKASA-N
• XLogP: 8.50
• TPSA: 180.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.09
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 139302457) is methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)C1CCS[C@@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc32)[nH]1)C(C)CC1CCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is KBLFNQBFKZUESU-IKFZDKKASA-N. The full InChI is InChI=1S/C48H57N7O7S/c1-27(24-28-6-4-7-28)39(53-47(58)60-2)42(56)35-19-23-63-43(35)45-50-36-16-14-33-25-32(13-15-34(33)41(36)52-45)29-9-11-30(12-10-29)37-26-49-44(51-37)38-8-5-20-55(38)46(57)40(54-48(59)61-3)31-17-21-62-22-18-31/h9-16,25-28,31,35,38-40,43H,4-8,17-24H2,1-3H3,(H,49,51)(H,50,52)(H,53,58)(H,54,59)/t27?,35?,38-,39-,40-,43-/m0/s1.

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

methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 876.09 g/mol, XLogP of 8.50, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[4-[2-[(2S)-3-[(2S)-4-cyclobutyl-2-(methoxycarbonylamino)-3-methylbutanoyl]thiolan-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 139302457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).