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

C39H49N9O6 — CID 59611470

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

methyl N-[[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-propan-2-ylamino]carbamate (PubChem CID 59611470) has the molecular formula C39H49N9O6 and a molecular weight of 739.88 g/mol. Its IUPAC name is methyl N-[[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 59611470
• Molecular Formula: C39H49N9O6
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.38
• IUPAC Name: methyl N-[[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-propan-2-ylamino]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)N(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C39H49N9O6/c1-23(2)33(44-37(50)53-5)36(49)46-19-7-9-31(46)34-40-21-29(42-34)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-41-35(43-30)32-10-8-20-47(32)39(52)48(24(3)4)45-38(51)54-6/h11-18,21-24,31-33H,7-10,19-20H2,1-6H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t31-,32?,33-/m0/s1
• InChIKey: BUBZZHMGKIOENV-FKEPZKGNSA-N
• XLogP: 6.42
• TPSA: 177.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-propan-2-ylamino]carbamate (CID 59611470) is methyl N-[[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-propan-2-ylamino]carbamate.

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

The canonical SMILES for methyl N-[[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-propan-2-ylamino]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)N(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is BUBZZHMGKIOENV-FKEPZKGNSA-N. The full InChI is InChI=1S/C39H49N9O6/c1-23(2)33(44-37(50)53-5)36(49)46-19-7-9-31(46)34-40-21-29(42-34)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-41-35(43-30)32-10-8-20-47(32)39(52)48(24(3)4)45-38(51)54-6/h11-18,21-24,31-33H,7-10,19-20H2,1-6H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t31-,32?,33-/m0/s1.

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

methyl N-[[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-propan-2-ylamino]carbamate has a molecular weight of 739.88 g/mol, XLogP of 6.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 59611470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).