3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea

C50H52N10O4 — CID 75180776

About 3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea

3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea (PubChem CID 75180776) has the molecular formula C50H52N10O4 and a molecular weight of 857.03 g/mol. Its IUPAC name is 3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea
• PubChem CID: 75180776
• Molecular Formula: C50H52N10O4
• Molecular Weight: 857.03 g/mol
• Exact Mass: 856.42
• IUPAC Name: 3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea
• SMILES: CN(C)C(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)N(C)C)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C50H52N10O4/c1-57(2)49(63)55-43(37-13-7-5-8-14-37)47(61)59-29-11-17-41(59)45-51-31-39(53-45)35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)40-32-52-46(54-40)42-18-12-30-60(42)48(62)44(56-50(64)58(3)4)38-15-9-6-10-16-38/h5-10,13-16,21-28,31-32,41-44H,11-12,17-18,29-30H2,1-4H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64)
• InChIKey: XAXCFTHUCXUUEN-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 162.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.03
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea?

The IUPAC name of 3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea (CID 75180776) is 3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea?

The canonical SMILES for 3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea is CN(C)C(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)N(C)C)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of 3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea?

The InChIKey is XAXCFTHUCXUUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N10O4/c1-57(2)49(63)55-43(37-13-7-5-8-14-37)47(61)59-29-11-17-41(59)45-51-31-39(53-45)35-25-21-33(22-26-35)19-20-34-23-27-36(28-24-34)40-32-52-46(54-40)42-18-12-30-60(42)48(62)44(56-50(64)58(3)4)38-15-9-6-10-16-38/h5-10,13-16,21-28,31-32,41-44H,11-12,17-18,29-30H2,1-4H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64).

What are the key properties of 3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea?

3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea has a molecular weight of 857.03 g/mol, XLogP of 7.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[5-[4-[2-[4-[2-[1-[2-(dimethylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1,1-dimethylurea is sourced from PubChem (CID 75180776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).