4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid

C33H47N3O4 — CID 130320606

IUPAC4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
SMILESCCN(c1ccc(C(C)(CC(=O)O)CC2CCCC2)cc1NC(=O)Nc1ccc(C)cc1)C1CCC(C)(O)CC1
InChIInChI=1S/C33H47N3O4/c1-5-36(27-16-18-33(4,40)19-17-27)29-15-12-25(32(3,22-30(37)38)21-24-8-6-7-9-24)20-28(29)35-31(39)34-26-13-10-23(2)11-14-26/h10-15,20,24,27,40H,5-9,16-19,21-22H2,1-4H3,(H,37,38)(H2,34,35,39)
InChIKeyNCNOBFQEANZJSY-UHFFFAOYSA-N
MW549.76 g/mol
LogP7.47
Rot. Bonds10

About 4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid

4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid (PubChem CID 130320606) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is 4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
PubChem CID130320606
Molecular FormulaC33H47N3O4
Molecular Weight549.76 g/mol
Exact Mass549.36
IUPAC Name4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
SMILESCCN(c1ccc(C(C)(CC(=O)O)CC2CCCC2)cc1NC(=O)Nc1ccc(C)cc1)C1CCC(C)(O)CC1
InChIInChI=1S/C33H47N3O4/c1-5-36(27-16-18-33(4,40)19-17-27)29-15-12-25(32(3,22-30(37)38)21-24-8-6-7-9-24)20-28(29)35-31(39)34-26-13-10-23(2)11-14-26/h10-15,20,24,27,40H,5-9,16-19,21-22H2,1-4H3,(H,37,38)(H2,34,35,39)
InChIKeyNCNOBFQEANZJSY-UHFFFAOYSA-N
XLogP7.47
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
CID 122586496
methyl 2-[4-[4-[ethyl(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]oxan-4-yl]acetate
CID 122586951
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676128
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2,2-dihydroxythian-4-yl)-propylamino]phenyl]-3-methylbutanoic acid
CID 122588090
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
(2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid
CID 130331297
1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469018
3-[3-(4-cyanoanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-3-methylbutanoic acid
CID 122586327
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid?
The IUPAC name of 4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid (CID 130320606) is 4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid is CCN(c1ccc(C(C)(CC(=O)O)CC2CCCC2)cc1NC(=O)Nc1ccc(C)cc1)C1CCC(C)(O)CC1.
What is the InChIKey of 4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid?
The InChIKey is NCNOBFQEANZJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-5-36(27-16-18-33(4,40)19-17-27)29-15-12-25(32(3,22-30(37)38)21-24-8-6-7-9-24)20-28(29)35-31(39)34-26-13-10-23(2)11-14-26/h10-15,20,24,27,40H,5-9,16-19,21-22H2,1-4H3,(H,37,38)(H2,34,35,39).
What are the key properties of 4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid?
4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid has a molecular weight of 549.76 g/mol, XLogP of 7.47, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 130320606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).