3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid

C24H33N5O4 — CID 122586619

IUPAC3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(NC(=O)Nc2cnc(C)nc2)c1
InChIInChI=1S/C24H33N5O4/c1-4-17(13-23(30)31)18-6-7-22(29(5-2)20-8-10-33-11-9-20)21(12-18)28-24(32)27-19-14-25-16(3)26-15-19/h6-7,12,14-15,17,20H,4-5,8-11,13H2,1-3H3,(H,30,31)(H2,27,28,32)
InChIKeyJOIIXNWHAGPSAT-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.40
Rot. Bonds9

About 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid

3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid (PubChem CID 122586619) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
PubChem CID122586619
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(NC(=O)Nc2cnc(C)nc2)c1
InChIInChI=1S/C24H33N5O4/c1-4-17(13-23(30)31)18-6-7-22(29(5-2)20-8-10-33-11-9-20)21(12-18)28-24(32)27-19-14-25-16(3)26-15-19/h6-7,12,14-15,17,20H,4-5,8-11,13H2,1-3H3,(H,30,31)(H2,27,28,32)
InChIKeyJOIIXNWHAGPSAT-UHFFFAOYSA-N
XLogP4.40
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093
(3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586638
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122588133
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355

Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid (CID 122586619) is 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(NC(=O)Nc2cnc(C)nc2)c1.
What is the InChIKey of 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid?
The InChIKey is JOIIXNWHAGPSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-4-17(13-23(30)31)18-6-7-22(29(5-2)20-8-10-33-11-9-20)21(12-18)28-24(32)27-19-14-25-16(3)26-15-19/h6-7,12,14-15,17,20H,4-5,8-11,13H2,1-3H3,(H,30,31)(H2,27,28,32).
What are the key properties of 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid?
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid has a molecular weight of 455.56 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid is sourced from PubChem (CID 122586619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).