methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate

C45H48N8O4 — CID 59166558

About methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 59166558) has the molecular formula C45H48N8O4 and a molecular weight of 764.93 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 59166558
• Molecular Formula: C45H48N8O4
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.38
• IUPAC Name: methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N(C)[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C45H48N8O4/c1-29(52(4)43(54)39(50-45(56)57-5)34-13-8-6-9-14-34)41-46-27-36(48-41)32-22-18-30(19-23-32)31-20-24-33(25-21-31)37-28-47-42(49-37)38-17-12-26-53(38)44(55)40(51(2)3)35-15-10-7-11-16-35/h6-11,13-16,18-25,27-29,38-40H,12,17,26H2,1-5H3,(H,46,48)(H,47,49)(H,50,56)/t29-,38-,39+,40+/m0/s1
• InChIKey: ROQJMQYPKAAEMC-WNCNUEISSA-N
• XLogP: 7.72
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate (CID 59166558) is methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N(C)[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is ROQJMQYPKAAEMC-WNCNUEISSA-N. The full InChI is InChI=1S/C45H48N8O4/c1-29(52(4)43(54)39(50-45(56)57-5)34-13-8-6-9-14-34)41-46-27-36(48-41)32-22-18-30(19-23-32)31-20-24-33(25-21-31)37-28-47-42(49-37)38-17-12-26-53(38)44(55)40(51(2)3)35-15-10-7-11-16-35/h6-11,13-16,18-25,27-29,38-40H,12,17,26H2,1-5H3,(H,46,48)(H,47,49)(H,50,56)/t29-,38-,39+,40+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 764.93 g/mol, XLogP of 7.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 59166558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).