methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate

C49H56N8O8 — CID 71594922

About methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate

methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate (PubChem CID 71594922) has the molecular formula C49H56N8O8 and a molecular weight of 885.04 g/mol. Its IUPAC name is methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
• PubChem CID: 71594922
• Molecular Formula: C49H56N8O8
• Molecular Weight: 885.04 g/mol
• Exact Mass: 884.42
• IUPAC Name: methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
• SMILES: COC(=O)NC[C@H](C(=O)N1CCCC1c1nc(-c2ccc(-c3ccc(-c4nc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4-c4ccco4)cc3)cc2)c(-c2ccco2)[nH]1)C(C)C
• InChI: InChI=1S/C49H56N8O8/c1-28(2)34(27-50-48(60)62-5)46(58)56-23-7-11-35(56)44-51-40(42(53-44)37-13-9-25-64-37)32-19-15-30(16-20-32)31-17-21-33(22-18-31)41-43(38-14-10-26-65-38)54-45(52-41)36-12-8-24-57(36)47(59)39(29(3)4)55-49(61)63-6/h9-10,13-22,25-26,28-29,34-36,39H,7-8,11-12,23-24,27H2,1-6H3,(H,50,60)(H,51,53)(H,52,54)(H,55,61)/t34-,35?,36?,39-/m0/s1
• InChIKey: CFIRQEVRRMKPBY-VMJOFGHLSA-N
• XLogP: 8.99
• TPSA: 200.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.04
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

The IUPAC name of methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate (CID 71594922) is methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate.

What is the SMILES notation for methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

The canonical SMILES for methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate is COC(=O)NC[C@H](C(=O)N1CCCC1c1nc(-c2ccc(-c3ccc(-c4nc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4-c4ccco4)cc3)cc2)c(-c2ccco2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

The InChIKey is CFIRQEVRRMKPBY-VMJOFGHLSA-N. The full InChI is InChI=1S/C49H56N8O8/c1-28(2)34(27-50-48(60)62-5)46(58)56-23-7-11-35(56)44-51-40(42(53-44)37-13-9-25-64-37)32-19-15-30(16-20-32)31-17-21-33(22-18-31)41-43(38-14-10-26-65-38)54-45(52-41)36-12-8-24-57(36)47(59)39(29(3)4)55-49(61)63-6/h9-10,13-22,25-26,28-29,34-36,39H,7-8,11-12,23-24,27H2,1-6H3,(H,50,60)(H,51,53)(H,52,54)(H,55,61)/t34-,35?,36?,39-/m0/s1.

What are the key properties of methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate?

methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate has a molecular weight of 885.04 g/mol, XLogP of 8.99, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-2-[2-[5-(furan-2-yl)-4-[4-[4-[5-(furan-2-yl)-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 71594922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).