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

C47H57N7O6S — CID 139299282

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

methyl N-[(2S)-4-cyclopentyl-1-[(2R)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]thiolan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139299282) has the molecular formula C47H57N7O6S and a molecular weight of 848.08 g/mol. Its IUPAC name is methyl N-[(2S)-4-cyclopentyl-1-[(2R)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]thiolan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-cyclopentyl-1-[(2R)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]thiolan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 139299282
• Molecular Formula: C47H57N7O6S
• Molecular Weight: 848.08 g/mol
• Exact Mass: 847.41
• IUPAC Name: methyl N-[(2S)-4-cyclopentyl-1-[(2R)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]thiolan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6SCCC6C(=O)[C@@H](NC(=O)OC)C(C)CC6CCCC6)nc54)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C47H57N7O6S/c1-26(2)38(52-46(57)59-4)45(56)54-21-8-11-37(54)43-48-25-36(50-43)30-14-12-29(13-15-30)31-16-18-33-32(24-31)17-19-35-40(33)51-44(49-35)42-34(20-22-61-42)41(55)39(53-47(58)60-5)27(3)23-28-9-6-7-10-28/h12-19,24-28,34,37-39,42H,6-11,20-23H2,1-5H3,(H,48,50)(H,49,51)(H,52,57)(H,53,58)/t27?,34?,37-,38-,39-,42+/m0/s1
• InChIKey: ZKRCXYCIGBPNNY-DOUBYZLKSA-N
• XLogP: 9.12
• TPSA: 171.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.08
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-4-cyclopentyl-1-[(2R)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]thiolan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139299282) is methyl N-[(2S)-4-cyclopentyl-1-[(2R)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]thiolan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-4-cyclopentyl-1-[(2R)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]thiolan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6SCCC6C(=O)[C@@H](NC(=O)OC)C(C)CC6CCCC6)nc54)c3)cc2)[nH]1)C(C)C.

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

The InChIKey is ZKRCXYCIGBPNNY-DOUBYZLKSA-N. The full InChI is InChI=1S/C47H57N7O6S/c1-26(2)38(52-46(57)59-4)45(56)54-21-8-11-37(54)43-48-25-36(50-43)30-14-12-29(13-15-30)31-16-18-33-32(24-31)17-19-35-40(33)51-44(49-35)42-34(20-22-61-42)41(55)39(53-47(58)60-5)27(3)23-28-9-6-7-10-28/h12-19,24-28,34,37-39,42H,6-11,20-23H2,1-5H3,(H,48,50)(H,49,51)(H,52,57)(H,53,58)/t27?,34?,37-,38-,39-,42+/m0/s1.

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

methyl N-[(2S)-4-cyclopentyl-1-[(2R)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]thiolan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 848.08 g/mol, XLogP of 9.12, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-cyclopentyl-1-[(2R)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]thiolan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139299282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).