methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea

C51H73FN10O10 — CID 144716333

About methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea

methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea (PubChem CID 144716333) has the molecular formula C51H73FN10O10 and a molecular weight of 1005.20 g/mol. Its IUPAC name is methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea.

Molecular Properties

• Compound Name: methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea
• PubChem CID: 144716333
• Molecular Formula: C51H73FN10O10
• Molecular Weight: 1005.20 g/mol
• Exact Mass: 1004.55
• IUPAC Name: methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea
• SMILES: CCCNC(N)=O.CCc1cn(Cc2ccccc2)c(C(N(CC(F)CNC(=O)OCc2ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C(=O)OC)C(C)(C)C)n1
• InChI: InChI=1S/C47H63FN8O9.C4H10N2O/c1-8-35-29-54(27-32-15-11-9-12-16-32)43(52-35)42(47(4,5)6)56(46(63)64-7)28-34(48)25-50-45(62)65-30-33-18-20-36(21-19-33)51-38(58)26-49-44(61)41(31(2)3)53-37(57)17-13-10-14-24-55-39(59)22-23-40(55)60;1-2-3-6-4(5)7/h9,11-12,15-16,18-23,29,31,34,41-42H,8,10,13-14,17,24-28,30H2,1-7H3,(H,49,61)(H,50,62)(H,51,58)(H,53,57);2-3H2,1H3,(H3,5,6,7)
• InChIKey: FQULAKCAAFPHCG-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 265.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1005.20
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea?

The IUPAC name of methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea (CID 144716333) is methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea.

What is the SMILES notation for methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea?

The canonical SMILES for methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea is CCCNC(N)=O.CCc1cn(Cc2ccccc2)c(C(N(CC(F)CNC(=O)OCc2ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C(=O)OC)C(C)(C)C)n1.

What is the InChIKey of methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea?

The InChIKey is FQULAKCAAFPHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63FN8O9.C4H10N2O/c1-8-35-29-54(27-32-15-11-9-12-16-32)43(52-35)42(47(4,5)6)56(46(63)64-7)28-34(48)25-50-45(62)65-30-33-18-20-36(21-19-33)51-38(58)26-49-44(61)41(31(2)3)53-37(57)17-13-10-14-24-55-39(59)22-23-40(55)60;1-2-3-6-4(5)7/h9,11-12,15-16,18-23,29,31,34,41-42H,8,10,13-14,17,24-28,30H2,1-7H3,(H,49,61)(H,50,62)(H,51,58)(H,53,57);2-3H2,1H3,(H3,5,6,7).

What are the key properties of methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea?

methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea has a molecular weight of 1005.20 g/mol, XLogP of 5.66, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(1-benzyl-4-ethylimidazol-2-yl)-2,2-dimethylpropyl]-N-[3-[[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonylamino]-2-fluoropropyl]carbamate;propylurea is sourced from PubChem (CID 144716333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).