methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate

C45H48N8O6 — CID 129108017

About methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 129108017) has the molecular formula C45H48N8O6 and a molecular weight of 796.93 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 129108017
• Molecular Formula: C45H48N8O6
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.37
• IUPAC Name: methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate
• SMILES: C=C(C)CN(Cc1ncc(-c2ccc(-c3ccc4cc(-c5cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]5)ccc4c3)cc2)[nH]1)C(=O)[C@H](NC(=O)OC)c1ccccc1
• InChI: InChI=1S/C45H48N8O6/c1-6-20-52(41(54)25-48-44(56)58-4)27-39-47-24-38(50-39)36-19-18-34-21-33(16-17-35(34)22-36)30-12-14-31(15-13-30)37-23-46-40(49-37)28-53(26-29(2)3)43(55)42(51-45(57)59-5)32-10-8-7-9-11-32/h7-19,21-24,42H,2,6,20,25-28H2,1,3-5H3,(H,46,49)(H,47,50)(H,48,56)(H,51,57)/t42-/m1/s1
• InChIKey: ODXJBVUSVKZVAK-HUESYALOSA-N
• XLogP: 7.38
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate (CID 129108017) is methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate is C=C(C)CN(Cc1ncc(-c2ccc(-c3ccc4cc(-c5cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]5)ccc4c3)cc2)[nH]1)C(=O)[C@H](NC(=O)OC)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is ODXJBVUSVKZVAK-HUESYALOSA-N. The full InChI is InChI=1S/C45H48N8O6/c1-6-20-52(41(54)25-48-44(56)58-4)27-39-47-24-38(50-39)36-19-18-34-21-33(16-17-35(34)22-36)30-12-14-31(15-13-30)37-23-46-40(49-37)28-53(26-29(2)3)43(55)42(51-45(57)59-5)32-10-8-7-9-11-32/h7-19,21-24,42H,2,6,20,25-28H2,1,3-5H3,(H,46,49)(H,47,50)(H,48,56)(H,51,57)/t42-/m1/s1.

What are the key properties of methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 796.93 g/mol, XLogP of 7.38, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 129108017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).