2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid

C43H46N4O7 — CID 59072570

IUPAC2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid
SMILESCC(=O)NCCC1(C(=O)NC(Cc2ccc(N3C(=O)[C@@H](Cc4ccccc4)N(C(=O)COc4ccccc4)C3c3ccccc3)cc2)C(=O)O)CCCC1
InChIInChI=1S/C43H46N4O7/c1-30(48)44-26-25-43(23-11-12-24-43)42(53)45-36(41(51)52)27-32-19-21-34(22-20-32)46-39(33-15-7-3-8-16-33)47(38(49)29-54-35-17-9-4-10-18-35)37(40(46)50)28-31-13-5-2-6-14-31/h2-10,13-22,36-37,39H,11-12,23-29H2,1H3,(H,44,48)(H,45,53)(H,51,52)/t36?,37-,39?/m1/s1
InChIKeyLFXHMXBQGJKGEO-RFHBJQABSA-N
MW730.86 g/mol
LogP5.45
Rot. Bonds15

About 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid

2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid (PubChem CID 59072570) has the molecular formula C43H46N4O7 and a molecular weight of 730.86 g/mol. Its IUPAC name is 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid
PubChem CID59072570
Molecular FormulaC43H46N4O7
Molecular Weight730.86 g/mol
Exact Mass730.34
IUPAC Name2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid
SMILESCC(=O)NCCC1(C(=O)NC(Cc2ccc(N3C(=O)[C@@H](Cc4ccccc4)N(C(=O)COc4ccccc4)C3c3ccccc3)cc2)C(=O)O)CCCC1
InChIInChI=1S/C43H46N4O7/c1-30(48)44-26-25-43(23-11-12-24-43)42(53)45-36(41(51)52)27-32-19-21-34(22-20-32)46-39(33-15-7-3-8-16-33)47(38(49)29-54-35-17-9-4-10-18-35)37(40(46)50)28-31-13-5-2-6-14-31/h2-10,13-22,36-37,39H,11-12,23-29H2,1H3,(H,44,48)(H,45,53)(H,51,52)/t36?,37-,39?/m1/s1
InChIKeyLFXHMXBQGJKGEO-RFHBJQABSA-N
XLogP5.45
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid with MolForge

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Related Compounds

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
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
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)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid
CID 70082800
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
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
CID 70045561
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
(2R)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 104901997
methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate
CID 174447639

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 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) is 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid is CC(=O)NCCC1(C(=O)NC(Cc2ccc(N3C(=O)[C@@H](Cc4ccccc4)N(C(=O)COc4ccccc4)C3c3ccccc3)cc2)C(=O)O)CCCC1.
What is the InChIKey of 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid?
The InChIKey is LFXHMXBQGJKGEO-RFHBJQABSA-N. The full InChI is InChI=1S/C43H46N4O7/c1-30(48)44-26-25-43(23-11-12-24-43)42(53)45-36(41(51)52)27-32-19-21-34(22-20-32)46-39(33-15-7-3-8-16-33)47(38(49)29-54-35-17-9-4-10-18-35)37(40(46)50)28-31-13-5-2-6-14-31/h2-10,13-22,36-37,39H,11-12,23-29H2,1H3,(H,44,48)(H,45,53)(H,51,52)/t36?,37-,39?/m1/s1.
What are the key properties of 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid?
2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid has a molecular weight of 730.86 g/mol, XLogP of 5.45, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 59072570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).