[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea

C59H78F2N12O11 — CID 144716178

IUPAC[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea
SMILESCCCNC(N)=O.Cc1ccc(F)c(-c2cn(Cc3cccc(N)n3)c(C(C3CCOCC3)N(CC3CN(C(=O)OCc4ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)CC3F)C(=O)[C@H](C)O)n2)c1
InChIInChI=1S/C55H68F2N10O10.C4H10N2O/c1-33(2)50(63-46(69)11-6-5-7-22-66-48(71)18-19-49(66)72)53(73)59-26-47(70)61-39-15-13-36(14-16-39)32-77-55(75)65-27-38(43(57)30-65)28-67(54(74)35(4)68)51(37-20-23-76-24-21-37)52-62-44(41-25-34(3)12-17-42(41)56)31-64(52)29-40-9-8-10-45(58)60-40;1-2-3-6-4(5)7/h8-10,12-19,25,31,33,35,37-38,43,50-51,68H,5-7,11,20-24,26-30,32H2,1-4H3,(H2,58,60)(H,59,73)(H,61,70)(H,63,69);2-3H2,1H3,(H3,5,6,7)/t35-,38?,43?,50?,51?;/m0./s1
InChIKeyAFZSHRLVNNJLNE-IFAKJXHVSA-N
MW1169.34 g/mol
LogP5.05
Rot. Bonds25

About [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea

[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea (PubChem CID 144716178) has the molecular formula C59H78F2N12O11 and a molecular weight of 1169.34 g/mol. Its IUPAC name is [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea.

Molecular Properties

Compound Name[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea
PubChem CID144716178
Molecular FormulaC59H78F2N12O11
Molecular Weight1169.34 g/mol
Exact Mass1168.59
IUPAC Name[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea
SMILESCCCNC(N)=O.Cc1ccc(F)c(-c2cn(Cc3cccc(N)n3)c(C(C3CCOCC3)N(CC3CN(C(=O)OCc4ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)CC3F)C(=O)[C@H](C)O)n2)c1
InChIInChI=1S/C55H68F2N10O10.C4H10N2O/c1-33(2)50(63-46(69)11-6-5-7-22-66-48(71)18-19-49(66)72)53(73)59-26-47(70)61-39-15-13-36(14-16-39)32-77-55(75)65-27-38(43(57)30-65)28-67(54(74)35(4)68)51(37-20-23-76-24-21-37)52-62-44(41-25-34(3)12-17-42(41)56)31-64(52)29-40-9-8-10-45(58)60-40;1-2-3-6-4(5)7/h8-10,12-19,25,31,33,35,37-38,43,50-51,68H,5-7,11,20-24,26-30,32H2,1-4H3,(H2,58,60)(H,59,73)(H,61,70)(H,63,69);2-3H2,1H3,(H3,5,6,7)/t35-,38?,43?,50?,51?;/m0./s1
InChIKeyAFZSHRLVNNJLNE-IFAKJXHVSA-N
XLogP5.05
TPSA315.84 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.34
LogP ≤ 55.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea with MolForge

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 90457254
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 144716596
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 144716586
(2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
CID 86271070
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate
CID 123622754
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate
CID 144716195
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
[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-(2,5-dioxopyrrol-1-yl)hexyl]carbamate
CID 86271266
tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[1-[3-[(2,5-dioxopyrrol-1-yl)methyl]azetidine-1-carbonyl]oxypropan-2-ylcarbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 123451679
2-[[[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]amino]propyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate
CID 123517622
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate
CID 123743192

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea?
The IUPAC name of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea (CID 144716178) is [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea.
What is the SMILES notation for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea?
The canonical SMILES for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea is CCCNC(N)=O.Cc1ccc(F)c(-c2cn(Cc3cccc(N)n3)c(C(C3CCOCC3)N(CC3CN(C(=O)OCc4ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)cc4)CC3F)C(=O)[C@H](C)O)n2)c1.
What is the InChIKey of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea?
The InChIKey is AFZSHRLVNNJLNE-IFAKJXHVSA-N. The full InChI is InChI=1S/C55H68F2N10O10.C4H10N2O/c1-33(2)50(63-46(69)11-6-5-7-22-66-48(71)18-19-49(66)72)53(73)59-26-47(70)61-39-15-13-36(14-16-39)32-77-55(75)65-27-38(43(57)30-65)28-67(54(74)35(4)68)51(37-20-23-76-24-21-37)52-62-44(41-25-34(3)12-17-42(41)56)31-64(52)29-40-9-8-10-45(58)60-40;1-2-3-6-4(5)7/h8-10,12-19,25,31,33,35,37-38,43,50-51,68H,5-7,11,20-24,26-30,32H2,1-4H3,(H2,58,60)(H,59,73)(H,61,70)(H,63,69);2-3H2,1H3,(H3,5,6,7)/t35-,38?,43?,50?,51?;/m0./s1.
What are the key properties of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea?
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea has a molecular weight of 1169.34 g/mol, XLogP of 5.05, 25 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 3-[[[[1-[(6-amino-2-pyridinyl)methyl]-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate;propylurea is sourced from PubChem (CID 144716178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).