methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

C48H53N9O6 — CID 123262531

About methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 123262531) has the molecular formula C48H53N9O6 and a molecular weight of 852.01 g/mol. Its IUPAC name is methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
• PubChem CID: 123262531
• Molecular Formula: C48H53N9O6
• Molecular Weight: 852.01 g/mol
• Exact Mass: 851.41
• IUPAC Name: methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)[nH]5)ccc4n3)ccc1-2)C(C)C
• InChI: InChI=1S/C48H53N9O6/c1-27(2)40(54-47(60)62-3)45(58)57-23-9-13-39(57)44-51-36-21-15-29-24-30(14-18-33(29)42(36)53-44)34-19-16-31-25-32(17-20-35(31)50-34)37-26-49-43(52-37)38-12-8-22-56(38)46(59)41(55-48(61)63-4)28-10-6-5-7-11-28/h5-7,10-11,14,16-20,24-27,38-41,46,59H,8-9,12-13,15,21-23H2,1-4H3,(H,49,52)(H,51,53)(H,54,60)(H,55,61)
• InChIKey: VRYNYBOAVCXSRR-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 190.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.01
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 123262531) is methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2c([nH]1)CCc1cc(-c3ccc4cc(-c5cnc(C6CCCN6C(O)C(NC(=O)OC)c6ccccc6)[nH]5)ccc4n3)ccc1-2)C(C)C.

What is the InChIKey of methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The InChIKey is VRYNYBOAVCXSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N9O6/c1-27(2)40(54-47(60)62-3)45(58)57-23-9-13-39(57)44-51-36-21-15-29-24-30(14-18-33(29)42(36)53-44)34-19-16-31-25-32(17-20-35(31)50-34)37-26-49-43(52-37)38-12-8-22-56(38)46(59)41(55-48(61)63-4)28-10-6-5-7-11-28/h5-7,10-11,14,16-20,24-27,38-41,46,59H,8-9,12-13,15,21-23H2,1-4H3,(H,49,52)(H,51,53)(H,54,60)(H,55,61).

What are the key properties of methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 852.01 g/mol, XLogP of 7.38, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-hydroxy-2-[2-[5-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 123262531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).