1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea

C36H39N9O3 — CID 90934181

About 1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea

1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea (PubChem CID 90934181) has the molecular formula C36H39N9O3 and a molecular weight of 645.77 g/mol. Its IUPAC name is 1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea.

Molecular Properties

• Compound Name: 1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea
• PubChem CID: 90934181
• Molecular Formula: C36H39N9O3
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.32
• IUPAC Name: 1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea
• SMILES: CCN(C(N)=O)c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)C(N)=O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C36H39N9O3/c1-3-43(34(37)47)31(27-9-6-5-7-10-27)33(46)45-20-8-11-30(45)32-39-21-28(41-32)25-16-12-23(13-17-25)24-14-18-26(19-15-24)29-22-40-36(42-29)44(4-2)35(38)48/h5-7,9-10,12-19,21-22,30-31H,3-4,8,11,20H2,1-2H3,(H2,37,47)(H2,38,48)(H,39,41)(H,40,42)/t30?,31-/m1/s1
• InChIKey: PGFXELXFTDCYTH-NLIBRCFJSA-N
• XLogP: 5.84
• TPSA: 170.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea?

The IUPAC name of 1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea (CID 90934181) is 1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea.

What is the SMILES notation for 1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea?

The canonical SMILES for 1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea is CCN(C(N)=O)c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)C(N)=O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea?

The InChIKey is PGFXELXFTDCYTH-NLIBRCFJSA-N. The full InChI is InChI=1S/C36H39N9O3/c1-3-43(34(37)47)31(27-9-6-5-7-10-27)33(46)45-20-8-11-30(45)32-39-21-28(41-32)25-16-12-23(13-17-25)24-14-18-26(19-15-24)29-22-40-36(42-29)44(4-2)35(38)48/h5-7,9-10,12-19,21-22,30-31H,3-4,8,11,20H2,1-2H3,(H2,37,47)(H2,38,48)(H,39,41)(H,40,42)/t30?,31-/m1/s1.

What are the key properties of 1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea?

1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea has a molecular weight of 645.77 g/mol, XLogP of 5.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea is sourced from PubChem (CID 90934181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).