(2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid

C25H36ClNO6 — CID 58633527

IUPAC(2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
SMILESCCC[C@H](CC1(C(=O)N[C@@H](COCc2ccc(Cl)cc2)CC(=O)OCC)CCCC1)C(=O)O
InChIInChI=1S/C25H36ClNO6/c1-3-7-19(23(29)30)15-25(12-5-6-13-25)24(31)27-21(14-22(28)33-4-2)17-32-16-18-8-10-20(26)11-9-18/h8-11,19,21H,3-7,12-17H2,1-2H3,(H,27,31)(H,29,30)/t19-,21-/m1/s1
InChIKeyUVCFRTSJAUYPCO-TZIWHRDSSA-N
MW482.02 g/mol
LogP4.75
Rot. Bonds14

About (2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid

(2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid (PubChem CID 58633527) has the molecular formula C25H36ClNO6 and a molecular weight of 482.02 g/mol. Its IUPAC name is (2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
PubChem CID58633527
Molecular FormulaC25H36ClNO6
Molecular Weight482.02 g/mol
Exact Mass481.22
IUPAC Name(2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
SMILESCCC[C@H](CC1(C(=O)N[C@@H](COCc2ccc(Cl)cc2)CC(=O)OCC)CCCC1)C(=O)O
InChIInChI=1S/C25H36ClNO6/c1-3-7-19(23(29)30)15-25(12-5-6-13-25)24(31)27-21(14-22(28)33-4-2)17-32-16-18-8-10-20(26)11-9-18/h8-11,19,21H,3-7,12-17H2,1-2H3,(H,27,31)(H,29,30)/t19-,21-/m1/s1
InChIKeyUVCFRTSJAUYPCO-TZIWHRDSSA-N
XLogP4.75
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.02
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid?
The IUPAC name of (2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid (CID 58633527) is (2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid.
What is the SMILES notation for (2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid?
The canonical SMILES for (2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid is CCC[C@H](CC1(C(=O)N[C@@H](COCc2ccc(Cl)cc2)CC(=O)OCC)CCCC1)C(=O)O.
What is the InChIKey of (2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid?
The InChIKey is UVCFRTSJAUYPCO-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H36ClNO6/c1-3-7-19(23(29)30)15-25(12-5-6-13-25)24(31)27-21(14-22(28)33-4-2)17-32-16-18-8-10-20(26)11-9-18/h8-11,19,21H,3-7,12-17H2,1-2H3,(H,27,31)(H,29,30)/t19-,21-/m1/s1.
What are the key properties of (2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid?
(2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid has a molecular weight of 482.02 g/mol, XLogP of 4.75, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid is sourced from PubChem (CID 58633527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).