1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea

C50H56N10O4 — CID 67048455

About 1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea

1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea (PubChem CID 67048455) has the molecular formula C50H56N10O4 and a molecular weight of 861.06 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
• PubChem CID: 67048455
• Molecular Formula: C50H56N10O4
• Molecular Weight: 861.06 g/mol
• Exact Mass: 860.45
• IUPAC Name: 1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
• SMILES: CCNC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(CCc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)NCC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C50H56N10O4/c1-3-51-49(63)57-43(37-13-7-5-8-14-37)47(61)59-29-11-17-41(59)45-53-31-39(55-45)35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)40-32-54-46(56-40)42-18-12-30-60(42)48(62)44(58-50(64)52-4-2)38-15-9-6-10-16-38/h5-10,13-16,21-28,31-32,41-44H,3-4,11-12,17-20,29-30H2,1-2H3,(H,53,55)(H,54,56)(H2,51,57,63)(H2,52,58,64)
• InChIKey: URBNHSPLMPSGPV-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 180.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.06
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?

The IUPAC name of 1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea (CID 67048455) is 1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea.

What is the SMILES notation for 1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?

The canonical SMILES for 1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea is CCNC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(CCc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)NCC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of 1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?

The InChIKey is URBNHSPLMPSGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N10O4/c1-3-51-49(63)57-43(37-13-7-5-8-14-37)47(61)59-29-11-17-41(59)45-53-31-39(55-45)35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)40-32-54-46(56-40)42-18-12-30-60(42)48(62)44(58-50(64)52-4-2)38-15-9-6-10-16-38/h5-10,13-16,21-28,31-32,41-44H,3-4,11-12,17-20,29-30H2,1-2H3,(H,53,55)(H,54,56)(H2,51,57,63)(H2,52,58,64).

What are the key properties of 1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?

1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea has a molecular weight of 861.06 g/mol, XLogP of 7.70, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea is sourced from PubChem (CID 67048455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).