(3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid

C26H36ClN3O3 — CID 153328295

IUPAC(3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid
SMILESCOC1CCC(CC(C)C)(Nc2ccc([C@H](C)CC(=O)O)cc2Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C26H36ClN3O3/c1-17(2)15-26(11-9-21(33-4)10-12-26)30-22-7-5-19(18(3)13-25(31)32)14-23(22)29-24-8-6-20(27)16-28-24/h5-8,14,16-18,21,30H,9-13,15H2,1-4H3,(H,28,29)(H,31,32)/t18-,21?,26?/m1/s1
InChIKeyWTIHGDLLLDWWIS-RLKFFWBLSA-N
MW474.05 g/mol
LogP6.84
Rot. Bonds10

About (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid

(3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid (PubChem CID 153328295) has the molecular formula C26H36ClN3O3 and a molecular weight of 474.05 g/mol. Its IUPAC name is (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid
PubChem CID153328295
Molecular FormulaC26H36ClN3O3
Molecular Weight474.05 g/mol
Exact Mass473.24
IUPAC Name(3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid
SMILESCOC1CCC(CC(C)C)(Nc2ccc([C@H](C)CC(=O)O)cc2Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C26H36ClN3O3/c1-17(2)15-26(11-9-21(33-4)10-12-26)30-22-7-5-19(18(3)13-25(31)32)14-23(22)29-24-8-6-20(27)16-28-24/h5-8,14,16-18,21,30H,9-13,15H2,1-4H3,(H,28,29)(H,31,32)/t18-,21?,26?/m1/s1
InChIKeyWTIHGDLLLDWWIS-RLKFFWBLSA-N
XLogP6.84
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid
CID 135151836
sodium;2-bromo-5-chloropyridine;bis((3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide
CID 157131708
(4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one
CID 157076445
(3R)-3-[3-[(5-methoxycarbonyl-1H-imidazol-2-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135171825
(3R)-N-(5-chloro-2-pyridinyl)-3-phenylbutanamide
CID 7277749
(3S)-3-[4-chloro-3-[[2-(4-chlorophenyl)-2-(2,2-difluorocyclopentyl)acetyl]amino]phenyl]butanoic acid
CID 52918822
3-[4-[bis(2-methylpropyl)amino]-3-[(2-chloropyrimidin-4-yl)amino]phenyl]butanoic acid
CID 126722142
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7227874
3-(5-chloro-3-pyridinyl)butanoic acid
CID 84669087
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856
N-[(5-chloro-2-pyridinyl)sulfonyl]-2-(4-methoxycyclohexyl)acetamide
CID 91646432
3-(3-chlorophenyl)butanoic acid
CID 71683749

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid (CID 153328295) is (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid is COC1CCC(CC(C)C)(Nc2ccc([C@H](C)CC(=O)O)cc2Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid?
The InChIKey is WTIHGDLLLDWWIS-RLKFFWBLSA-N. The full InChI is InChI=1S/C26H36ClN3O3/c1-17(2)15-26(11-9-21(33-4)10-12-26)30-22-7-5-19(18(3)13-25(31)32)14-23(22)29-24-8-6-20(27)16-28-24/h5-8,14,16-18,21,30H,9-13,15H2,1-4H3,(H,28,29)(H,31,32)/t18-,21?,26?/m1/s1.
What are the key properties of (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid?
(3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid has a molecular weight of 474.05 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(5-chloro-2-pyridinyl)amino]-4-[[4-methoxy-1-(2-methylpropyl)cyclohexyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 153328295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).