methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H53N9O6 — CID 126670236

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 126670236) has the molecular formula C49H53N9O6 and a molecular weight of 864.02 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 126670236
• Molecular Formula: C49H53N9O6
• Molecular Weight: 864.02 g/mol
• Exact Mass: 863.41
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccc(N(C)C)cc3)c2)[nH]1)C(C)C
• InChI: InChI=1S/C49H53N9O6/c1-31(2)42(54-48(61)63-5)46(59)57-26-13-19-41(57)45-51-30-39(53-45)35-21-20-32(38(28-35)33-22-24-37(25-23-33)56(3)4)14-10-11-17-36-29-50-44(52-36)40-18-12-27-58(40)47(60)43(55-49(62)64-6)34-15-8-7-9-16-34/h7-9,15-16,20-25,28-31,40-43H,12-13,18-19,26-27H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t40-,41-,42-,43+/m0/s1
• InChIKey: KPPSDHZWRURISF-VEGQPAGDSA-N
• XLogP: 6.74
• TPSA: 177.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.02
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 126670236) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccc(N(C)C)cc3)c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is KPPSDHZWRURISF-VEGQPAGDSA-N. The full InChI is InChI=1S/C49H53N9O6/c1-31(2)42(54-48(61)63-5)46(59)57-26-13-19-41(57)45-51-30-39(53-45)35-21-20-32(38(28-35)33-22-24-37(25-23-33)56(3)4)14-10-11-17-36-29-50-44(52-36)40-18-12-27-58(40)47(60)43(55-49(62)64-6)34-15-8-7-9-16-34/h7-9,15-16,20-25,28-31,40-43H,12-13,18-19,26-27H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t40-,41-,42-,43+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 864.02 g/mol, XLogP of 6.74, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-(dimethylamino)phenyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 126670236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).