3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid

C24H35N5O4 — CID 122587512

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid
SMILESCOCC(CC(=O)O)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2cncnc2)c1
InChIInChI=1S/C24H35N5O4/c1-16(2)12-29(13-17(3)4)22-7-6-18(19(14-33-5)9-23(30)31)8-21(22)28-24(32)27-20-10-25-15-26-11-20/h6-8,10-11,15-17,19H,9,12-14H2,1-5H3,(H,30,31)(H2,27,28,32)
InChIKeyVAJLZJNNZDUHPW-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.44
Rot. Bonds12

About 3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid (PubChem CID 122587512) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid
PubChem CID122587512
Molecular FormulaC24H35N5O4
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid
SMILESCOCC(CC(=O)O)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2cncnc2)c1
InChIInChI=1S/C24H35N5O4/c1-16(2)12-29(13-17(3)4)22-7-6-18(19(14-33-5)9-23(30)31)8-21(22)28-24(32)27-20-10-25-15-26-11-20/h6-8,10-11,15-17,19H,9,12-14H2,1-5H3,(H,30,31)(H2,27,28,32)
InChIKeyVAJLZJNNZDUHPW-UHFFFAOYSA-N
XLogP4.44
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid
CID 90458502
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
CID 122587033
2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 130331119
3-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2-oxazol-5-yl]carbamoylamino]phenyl]butanoic acid
CID 90459153
3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid
CID 90458702
bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
CID 138740826
4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
CID 158485066
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
CID 122587483
(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid
CID 163779027

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid (CID 122587512) is 3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid is COCC(CC(=O)O)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2cncnc2)c1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid?
The InChIKey is VAJLZJNNZDUHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-16(2)12-29(13-17(3)4)22-7-6-18(19(14-33-5)9-23(30)31)8-21(22)28-24(32)27-20-10-25-15-26-11-20/h6-8,10-11,15-17,19H,9,12-14H2,1-5H3,(H,30,31)(H2,27,28,32).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid has a molecular weight of 457.58 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122587512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).