methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H59N9O6 — CID 91312098

About methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91312098) has the molecular formula C51H59N9O6 and a molecular weight of 894.09 g/mol. Its IUPAC name is methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91312098
• Molecular Formula: C51H59N9O6
• Molecular Weight: 894.09 g/mol
• Exact Mass: 893.46
• IUPAC Name: methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(Cc2ccccc2)CC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(C(C)C)N(N)C(=O)OC)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C51H59N9O6/c1-30(2)44(57-50(63)65-5)48(61)59-29-33(23-32-11-8-7-9-12-32)24-43(59)47-54-27-40(55-47)35-16-14-34(15-17-35)36-18-19-38-26-39(21-20-37(38)25-36)41-28-53-46(56-41)42-13-10-22-58(42)49(62)45(31(3)4)60(52)51(64)66-6/h7-9,11-12,14-21,25-28,30-31,33,42-45H,10,13,22-24,29,52H2,1-6H3,(H,53,56)(H,54,55)(H,57,63)
• InChIKey: YHYJGHBCJSKJJG-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 191.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.09
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91312098) is methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(Cc2ccccc2)CC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)C(C(C)C)N(N)C(=O)OC)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YHYJGHBCJSKJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59N9O6/c1-30(2)44(57-50(63)65-5)48(61)59-29-33(23-32-11-8-7-9-12-32)24-43(59)47-54-27-40(55-47)35-16-14-34(15-17-35)36-18-19-38-26-39(21-20-37(38)25-36)41-28-53-46(56-41)42-13-10-22-58(42)49(62)45(31(3)4)60(52)51(64)66-6/h7-9,11-12,14-21,25-28,30-31,33,42-45H,10,13,22-24,29,52H2,1-6H3,(H,53,56)(H,54,55)(H,57,63).

What are the key properties of methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 894.09 g/mol, XLogP of 8.43, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-amino-N-[1-[2-[5-[6-[4-[2-[4-benzyl-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91312098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).