3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid

C27H33ClN2O5 — CID 18944133

IUPAC3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CC1CCCC1C(=O)NC(CO)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C27H33ClN2O5/c28-22-11-8-18(9-12-22)14-15-29-27(35)24(17-31)30-26(34)23-7-3-6-21(23)16-20-5-2-1-4-19(20)10-13-25(32)33/h1-2,4-5,8-9,11-12,21,23-24,31H,3,6-7,10,13-17H2,(H,29,35)(H,30,34)(H,32,33)
InChIKeyRSDZXUZAKKJLSF-UHFFFAOYSA-N
MW501.02 g/mol
LogP3.15
Rot. Bonds12

About 3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid

3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid (PubChem CID 18944133) has the molecular formula C27H33ClN2O5 and a molecular weight of 501.02 g/mol. Its IUPAC name is 3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid
PubChem CID18944133
Molecular FormulaC27H33ClN2O5
Molecular Weight501.02 g/mol
Exact Mass500.21
IUPAC Name3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1CC1CCCC1C(=O)NC(CO)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C27H33ClN2O5/c28-22-11-8-18(9-12-22)14-15-29-27(35)24(17-31)30-26(34)23-7-3-6-21(23)16-20-5-2-1-4-19(20)10-13-25(32)33/h1-2,4-5,8-9,11-12,21,23-24,31H,3,6-7,10,13-17H2,(H,29,35)(H,30,34)(H,32,33)
InChIKeyRSDZXUZAKKJLSF-UHFFFAOYSA-N
XLogP3.15
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.02
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

sodium;(2S,3S)-3-[[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid;hydride
CID 173251612
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630
cis-(1S,2R)-2-[2-(4-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1265526
N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]cyclohexanecarboxamide
CID 22422546
(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 61381103
(2S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanamide
CID 6667382
4-chloro-N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
CID 55334565
4-amino-5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid
CID 64890887
3-[3-[[2-[[1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]phenyl]propanoic acid
CID 18944172
(2S)-2-[[(2S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 70478898

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid (CID 18944133) is 3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1CC1CCCC1C(=O)NC(CO)C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid?
The InChIKey is RSDZXUZAKKJLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O5/c28-22-11-8-18(9-12-22)14-15-29-27(35)24(17-31)30-26(34)23-7-3-6-21(23)16-20-5-2-1-4-19(20)10-13-25(32)33/h1-2,4-5,8-9,11-12,21,23-24,31H,3,6-7,10,13-17H2,(H,29,35)(H,30,34)(H,32,33).
What are the key properties of 3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid?
3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid has a molecular weight of 501.02 g/mol, XLogP of 3.15, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[[1-[2-(4-chlorophenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 18944133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).