methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C45H47N7O4 — CID 70142245

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 70142245) has the molecular formula C45H47N7O4 and a molecular weight of 749.92 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 70142245
• Molecular Formula: C45H47N7O4
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.37
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6CC(=O)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C45H47N7O4/c1-28(2)41(50-45(55)56-3)44(54)52-22-8-12-39(52)43-47-26-37(49-43)35-20-19-33-23-32(17-18-34(33)24-35)29-13-15-30(16-14-29)36-25-46-42(48-36)38-11-7-21-51(38)27-40(53)31-9-5-4-6-10-31/h4-6,9-10,13-20,23-26,28,38-39,41H,7-8,11-12,21-22,27H2,1-3H3,(H,46,48)(H,47,49)(H,50,55)/t38-,39-,41-/m0/s1
• InChIKey: XAXKEWPWZREXFP-IIGFPRLYSA-N
• XLogP: 8.35
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 70142245) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6CC(=O)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is XAXKEWPWZREXFP-IIGFPRLYSA-N. The full InChI is InChI=1S/C45H47N7O4/c1-28(2)41(50-45(55)56-3)44(54)52-22-8-12-39(52)43-47-26-37(49-43)35-20-19-33-23-32(17-18-34(33)24-35)29-13-15-30(16-14-29)36-25-46-42(48-36)38-11-7-21-51(38)27-40(53)31-9-5-4-6-10-31/h4-6,9-10,13-20,23-26,28,38-39,41H,7-8,11-12,21-22,27H2,1-3H3,(H,46,48)(H,47,49)(H,50,55)/t38-,39-,41-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 749.92 g/mol, XLogP of 8.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-phenacylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 70142245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).