[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate

C58H74F3N11O9 — CID 123541505

IUPAC[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)N(CC1CN(C(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)CC1F)C(c1nc(-c2cc(C)ccc2F)cn1Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C58H74F3N11O9/c1-35(2)50(68-47(73)16-9-8-10-26-71-48(74)23-24-49(71)75)54(77)67-45(15-12-25-64-55(62)78)53(76)65-41-20-18-37(19-21-41)34-81-57(80)70-30-39(44(61)32-70)31-72(56(79)63-7)51(58(4,5)6)52-66-46(42-27-36(3)17-22-43(42)60)33-69(52)29-38-13-11-14-40(59)28-38/h11,13-14,17-24,27-28,33,35,39,44-45,50-51H,8-10,12,15-16,25-26,29-32,34H2,1-7H3,(H,63,79)(H,65,76)(H,67,77)(H,68,73)(H3,62,64,78)
InChIKeyJAWTXUSUGZXNFT-UHFFFAOYSA-N
MW1126.29 g/mol
LogP7.02
Rot. Bonds25

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 123541505) has the molecular formula C58H74F3N11O9 and a molecular weight of 1126.29 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID123541505
Molecular FormulaC58H74F3N11O9
Molecular Weight1126.29 g/mol
Exact Mass1125.56
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)N(CC1CN(C(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)CC1F)C(c1nc(-c2cc(C)ccc2F)cn1Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C58H74F3N11O9/c1-35(2)50(68-47(73)16-9-8-10-26-71-48(74)23-24-49(71)75)54(77)67-45(15-12-25-64-55(62)78)53(76)65-41-20-18-37(19-21-41)34-81-57(80)70-30-39(44(61)32-70)31-72(56(79)63-7)51(58(4,5)6)52-66-46(42-27-36(3)17-22-43(42)60)33-69(52)29-38-13-11-14-40(59)28-38/h11,13-14,17-24,27-28,33,35,39,44-45,50-51H,8-10,12,15-16,25-26,29-32,34H2,1-7H3,(H,63,79)(H,65,76)(H,67,77)(H,68,73)(H3,62,64,78)
InChIKeyJAWTXUSUGZXNFT-UHFFFAOYSA-N
XLogP7.02
TPSA259.50 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001126.29
LogP ≤ 57.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate (CID 123541505) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate is CNC(=O)N(CC1CN(C(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)CC1F)C(c1nc(-c2cc(C)ccc2F)cn1Cc1cccc(F)c1)C(C)(C)C.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JAWTXUSUGZXNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74F3N11O9/c1-35(2)50(68-47(73)16-9-8-10-26-71-48(74)23-24-49(71)75)54(77)67-45(15-12-25-64-55(62)78)53(76)65-41-20-18-37(19-21-41)34-81-57(80)70-30-39(44(61)32-70)31-72(56(79)63-7)51(58(4,5)6)52-66-46(42-27-36(3)17-22-43(42)60)33-69(52)29-38-13-11-14-40(59)28-38/h11,13-14,17-24,27-28,33,35,39,44-45,50-51H,8-10,12,15-16,25-26,29-32,34H2,1-7H3,(H,63,79)(H,65,76)(H,67,77)(H,68,73)(H3,62,64,78).
What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate?
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 1126.29 g/mol, XLogP of 7.02, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-fluoro-4-[[[1-[4-(2-fluoro-5-methylphenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-(methylcarbamoyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123541505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).