4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid

C39H45ClN4O8 — CID 10146974

IUPAC4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid
SMILESCC(=O)NCCC1(C(=O)NC(Cc2ccc(N3C(c4ccc(Cl)cc4)N(C(=O)CCC(=O)O)[C@H](Cc4ccccc4)[C@H]3O)cc2)C(=O)O)CCCC1
InChIInChI=1S/C39H45ClN4O8/c1-25(45)41-22-21-39(19-5-6-20-39)38(52)42-31(37(50)51)23-27-9-15-30(16-10-27)43-35(28-11-13-29(40)14-12-28)44(33(46)17-18-34(47)48)32(36(43)49)24-26-7-3-2-4-8-26/h2-4,7-16,31-32,35-36,49H,5-6,17-24H2,1H3,(H,41,45)(H,42,52)(H,47,48)(H,50,51)/t31?,32-,35?,36-/m1/s1
InChIKeyZPMSIPYZDOYNCS-KXXXMSCTSA-N
MW733.26 g/mol
LogP4.68
Rot. Bonds15

About 4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid

4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid (PubChem CID 10146974) has the molecular formula C39H45ClN4O8 and a molecular weight of 733.26 g/mol. Its IUPAC name is 4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid
PubChem CID10146974
Molecular FormulaC39H45ClN4O8
Molecular Weight733.26 g/mol
Exact Mass732.29
IUPAC Name4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid
SMILESCC(=O)NCCC1(C(=O)NC(Cc2ccc(N3C(c4ccc(Cl)cc4)N(C(=O)CCC(=O)O)[C@H](Cc4ccccc4)[C@H]3O)cc2)C(=O)O)CCCC1
InChIInChI=1S/C39H45ClN4O8/c1-25(45)41-22-21-39(19-5-6-20-39)38(52)42-31(37(50)51)23-27-9-15-30(16-10-27)43-35(28-11-13-29(40)14-12-28)44(33(46)17-18-34(47)48)32(36(43)49)24-26-7-3-2-4-8-26/h2-4,7-16,31-32,35-36,49H,5-6,17-24H2,1H3,(H,41,45)(H,42,52)(H,47,48)(H,50,51)/t31?,32-,35?,36-/m1/s1
InChIKeyZPMSIPYZDOYNCS-KXXXMSCTSA-N
XLogP4.68
TPSA176.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.26
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid
CID 59072570
4-[(5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)imidazolidin-1-yl]-4-oxobutanoic acid
CID 59072613
2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-(3-acetyl-4-benzyl-5-oxo-2-phenylimidazolidin-1-yl)phenyl]prop-2-enoic acid
CID 72653185
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
(2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid
CID 70082800
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
CID 115452993
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methylcarbamoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid;methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 162002556
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
(2R)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 104901997
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid (CID 10146974) is 4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid is CC(=O)NCCC1(C(=O)NC(Cc2ccc(N3C(c4ccc(Cl)cc4)N(C(=O)CCC(=O)O)[C@H](Cc4ccccc4)[C@H]3O)cc2)C(=O)O)CCCC1.
What is the InChIKey of 4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is ZPMSIPYZDOYNCS-KXXXMSCTSA-N. The full InChI is InChI=1S/C39H45ClN4O8/c1-25(45)41-22-21-39(19-5-6-20-39)38(52)42-31(37(50)51)23-27-9-15-30(16-10-27)43-35(28-11-13-29(40)14-12-28)44(33(46)17-18-34(47)48)32(36(43)49)24-26-7-3-2-4-8-26/h2-4,7-16,31-32,35-36,49H,5-6,17-24H2,1H3,(H,41,45)(H,42,52)(H,47,48)(H,50,51)/t31?,32-,35?,36-/m1/s1.
What are the key properties of 4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid?
4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 733.26 g/mol, XLogP of 4.68, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-benzyl-2-(4-chlorophenyl)-4-hydroxyimidazolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 10146974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).