4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid

C27H40ClNO7 — CID 22145562

IUPAC4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid
SMILESCOCCC(CC1(C(=O)NC(COCc2ccc(Cl)cc2)CC(=O)O)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H40ClNO7/c1-26(2,3)36-24(32)20(11-14-34-4)16-27(12-5-6-13-27)25(33)29-22(15-23(30)31)18-35-17-19-7-9-21(28)10-8-19/h7-10,20,22H,5-6,11-18H2,1-4H3,(H,29,33)(H,30,31)
InChIKeyBTXCBMSBSARAKJ-UHFFFAOYSA-N
MW526.07 g/mol
LogP4.76
Rot. Bonds14

About 4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid

4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid (PubChem CID 22145562) has the molecular formula C27H40ClNO7 and a molecular weight of 526.07 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid
PubChem CID22145562
Molecular FormulaC27H40ClNO7
Molecular Weight526.07 g/mol
Exact Mass525.25
IUPAC Name4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid
SMILESCOCCC(CC1(C(=O)NC(COCc2ccc(Cl)cc2)CC(=O)O)CCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H40ClNO7/c1-26(2,3)36-24(32)20(11-14-34-4)16-27(12-5-6-13-27)25(33)29-22(15-23(30)31)18-35-17-19-7-9-21(28)10-8-19/h7-10,20,22H,5-6,11-18H2,1-4H3,(H,29,33)(H,30,31)
InChIKeyBTXCBMSBSARAKJ-UHFFFAOYSA-N
XLogP4.76
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.07
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
CID 135746096
ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate
CID 23573848
ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate
CID 58633501
(3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid
CID 135746095
(2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633527
tert-butyl 2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 23573859
(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-fluorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633481
tert-butyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 58633507
tert-butyl 2-[[1-[[1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 23573856
2-[[1-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 22145588
tert-butyl 4-[4-(hydroxymethyl)phenoxy]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]cyclopentyl]methyl]butanoate
CID 54011296
2-methylbutan-2-yl 4-methoxy-2-[[1-[[(2S)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoate
CID 142105885

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid (CID 22145562) is 4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid is COCCC(CC1(C(=O)NC(COCc2ccc(Cl)cc2)CC(=O)O)CCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid?
The InChIKey is BTXCBMSBSARAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClNO7/c1-26(2,3)36-24(32)20(11-14-34-4)16-27(12-5-6-13-27)25(33)29-22(15-23(30)31)18-35-17-19-7-9-21(28)10-8-19/h7-10,20,22H,5-6,11-18H2,1-4H3,(H,29,33)(H,30,31).
What are the key properties of 4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid?
4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid has a molecular weight of 526.07 g/mol, XLogP of 4.76, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 22145562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).