methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C37H40N8O4 — CID 134270190

About methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 134270190) has the molecular formula C37H40N8O4 and a molecular weight of 660.78 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 134270190
• Molecular Formula: C37H40N8O4
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.32
• IUPAC Name: methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CNCC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)CNC(=O)OC)[nH]5)ccc4c3)cc2)[nH]1
• InChI: InChI=1S/C37H40N8O4/c1-38-21-33(46)44-15-3-5-31(44)35-39-19-29(42-35)24-9-7-23(8-10-24)25-11-12-27-18-28(14-13-26(27)17-25)30-20-40-36(43-30)32-6-4-16-45(32)34(47)22-41-37(48)49-2/h7-14,17-20,31-32,38H,3-6,15-16,21-22H2,1-2H3,(H,39,42)(H,40,43)(H,41,48)
• InChIKey: AJXITGZENVEXAS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 148.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 134270190) is methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is CNCC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)CNC(=O)OC)[nH]5)ccc4c3)cc2)[nH]1.

What is the InChIKey of methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is AJXITGZENVEXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N8O4/c1-38-21-33(46)44-15-3-5-31(44)35-39-19-29(42-35)24-9-7-23(8-10-24)25-11-12-27-18-28(14-13-26(27)17-25)30-20-40-36(43-30)32-6-4-16-45(32)34(47)22-41-37(48)49-2/h7-14,17-20,31-32,38H,3-6,15-16,21-22H2,1-2H3,(H,39,42)(H,40,43)(H,41,48).

What are the key properties of methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 660.78 g/mol, XLogP of 5.19, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 134270190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).