methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate

C42H46N8O6 — CID 126599499

About methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 126599499) has the molecular formula C42H46N8O6 and a molecular weight of 758.88 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 126599499
• Molecular Formula: C42H46N8O6
• Molecular Weight: 758.88 g/mol
• Exact Mass: 758.35
• IUPAC Name: methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCN(Cc1ncc(C#Cc2ccc(-c3cnc(CN(CCC)C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)cc2)[nH]1)C(=O)[C@H](NC(=O)OC)c1ccccc1
• InChI: InChI=1S/C42H46N8O6/c1-5-23-49(39(51)37(47-41(53)55-3)31-13-9-7-10-14-31)27-35-43-25-33(45-35)22-19-29-17-20-30(21-18-29)34-26-44-36(46-34)28-50(24-6-2)40(52)38(48-42(54)56-4)32-15-11-8-12-16-32/h7-18,20-21,25-26,37-38H,5-6,23-24,27-28H2,1-4H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t37-,38-/m1/s1
• InChIKey: LWEBKRLMDOEPNX-XPSQVAKYSA-N
• XLogP: 5.87
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (CID 126599499) is methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is CCCN(Cc1ncc(C#Cc2ccc(-c3cnc(CN(CCC)C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)cc2)[nH]1)C(=O)[C@H](NC(=O)OC)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is LWEBKRLMDOEPNX-XPSQVAKYSA-N. The full InChI is InChI=1S/C42H46N8O6/c1-5-23-49(39(51)37(47-41(53)55-3)31-13-9-7-10-14-31)27-35-43-25-33(45-35)22-19-29-17-20-30(21-18-29)34-26-44-36(46-34)28-50(24-6-2)40(52)38(48-42(54)56-4)32-15-11-8-12-16-32/h7-18,20-21,25-26,37-38H,5-6,23-24,27-28H2,1-4H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t37-,38-/m1/s1.

What are the key properties of methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 758.88 g/mol, XLogP of 5.87, 15 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-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 126599499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).