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

C42H50N4O9 — CID 59072613

IUPAC4-[(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
SMILESCOc1ccc(C[C@@H]2C(=O)N(c3ccc(CC(NC(=O)C4(CCNC(C)=O)CCCC4)C(=O)O)cc3)C(CCc3ccccc3)N2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C42H50N4O9/c1-28(47)43-25-24-42(22-6-7-23-42)41(54)44-34(40(52)53)26-30-10-15-32(16-11-30)45-36(19-14-29-8-4-3-5-9-29)46(37(48)20-21-38(49)50)35(39(45)51)27-31-12-17-33(55-2)18-13-31/h3-5,8-13,15-18,34-36H,6-7,14,19-27H2,1-2H3,(H,43,47)(H,44,54)(H,49,50)(H,52,53)/t34?,35-,36?/m1/s1
InChIKeyBRBLVOYXFJQIBG-OXKMBYBQSA-N
MW754.88 g/mol
LogP4.50
Rot. Bonds18

About 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

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 (PubChem CID 59072613) has the molecular formula C42H50N4O9 and a molecular weight of 754.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID59072613
Molecular FormulaC42H50N4O9
Molecular Weight754.88 g/mol
Exact Mass754.36
IUPAC Name4-[(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
SMILESCOc1ccc(C[C@@H]2C(=O)N(c3ccc(CC(NC(=O)C4(CCNC(C)=O)CCCC4)C(=O)O)cc3)C(CCc3ccccc3)N2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C42H50N4O9/c1-28(47)43-25-24-42(22-6-7-23-42)41(54)44-34(40(52)53)26-30-10-15-32(16-11-30)45-36(19-14-29-8-4-3-5-9-29)46(37(48)20-21-38(49)50)35(39(45)51)27-31-12-17-33(55-2)18-13-31/h3-5,8-13,15-18,34-36H,6-7,14,19-27H2,1-2H3,(H,43,47)(H,44,54)(H,49,50)(H,52,53)/t34?,35-,36?/m1/s1
InChIKeyBRBLVOYXFJQIBG-OXKMBYBQSA-N
XLogP4.50
TPSA182.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.88
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 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-[(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
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-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid
CID 70082800
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
N-[2-[1-[[[1-[4-[3-acetyl-5-oxo-2-phenyl-4-(pyridin-3-ylmethyl)imidazolidin-1-yl]phenyl]-3-oxobutan-2-yl]amino]-hydroxymethyl]cyclopentyl]ethyl]acetamide
CID 23384202
(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911
methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate
CID 174447639
methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate
CID 70082907
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
(2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 14771981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C[C@@H]2C(=O)N(c3ccc(CC(NC(=O)C4(CCNC(C)=O)CCCC4)C(=O)O)cc3)C(CCc3ccccc3)N2C(=O)CCC(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is BRBLVOYXFJQIBG-OXKMBYBQSA-N. The full InChI is InChI=1S/C42H50N4O9/c1-28(47)43-25-24-42(22-6-7-23-42)41(54)44-34(40(52)53)26-30-10-15-32(16-11-30)45-36(19-14-29-8-4-3-5-9-29)46(37(48)20-21-38(49)50)35(39(45)51)27-31-12-17-33(55-2)18-13-31/h3-5,8-13,15-18,34-36H,6-7,14,19-27H2,1-2H3,(H,43,47)(H,44,54)(H,49,50)(H,52,53)/t34?,35-,36?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 754.88 g/mol, XLogP of 4.50, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59072613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).