(2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid

C26H37N5O3 — CID 130331297

IUPAC(2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid
SMILESCC[C@](C)(C(=O)O)c1ccc(N(CC(C)C)C2CCCCC2)c(NC(=O)Nc2cncnc2)c1
InChIInChI=1S/C26H37N5O3/c1-5-26(4,24(32)33)19-11-12-23(31(16-18(2)3)21-9-7-6-8-10-21)22(13-19)30-25(34)29-20-14-27-17-28-15-20/h11-15,17-18,21H,5-10,16H2,1-4H3,(H,32,33)(H2,29,30,34)/t26-/m0/s1
InChIKeyGIMUMWYNDOYHSK-SANMLTNESA-N
MW467.61 g/mol
LogP5.67
Rot. Bonds9

About (2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid

(2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid (PubChem CID 130331297) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid
PubChem CID130331297
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name(2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid
SMILESCC[C@](C)(C(=O)O)c1ccc(N(CC(C)C)C2CCCCC2)c(NC(=O)Nc2cncnc2)c1
InChIInChI=1S/C26H37N5O3/c1-5-26(4,24(32)33)19-11-12-23(31(16-18(2)3)21-9-7-6-8-10-21)22(13-19)30-25(34)29-20-14-27-17-28-15-20/h11-15,17-18,21H,5-10,16H2,1-4H3,(H,32,33)(H2,29,30,34)/t26-/m0/s1
InChIKeyGIMUMWYNDOYHSK-SANMLTNESA-N
XLogP5.67
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid with MolForge

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Related Compounds

2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 130331119
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]acetic acid
CID 137370540
1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid
CID 149028611
methyl 1-[3-[(4-chlorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate
CID 150375215
1-[2-[cyclohexyl(2-methylpropyl)amino]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 134447951
methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate
CID 151768366
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
CID 157361275
3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122587374
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid
CID 145220984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid (CID 130331297) is (2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid is CC[C@](C)(C(=O)O)c1ccc(N(CC(C)C)C2CCCCC2)c(NC(=O)Nc2cncnc2)c1.
What is the InChIKey of (2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid?
The InChIKey is GIMUMWYNDOYHSK-SANMLTNESA-N. The full InChI is InChI=1S/C26H37N5O3/c1-5-26(4,24(32)33)19-11-12-23(31(16-18(2)3)21-9-7-6-8-10-21)22(13-19)30-25(34)29-20-14-27-17-28-15-20/h11-15,17-18,21H,5-10,16H2,1-4H3,(H,32,33)(H2,29,30,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid?
(2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid has a molecular weight of 467.61 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid is sourced from PubChem (CID 130331297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).