4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid

C26H28FN5O4 — CID 70309827

IUPAC4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2ncncc2CN(CC(N)=O)[C@@H](C)c2ccc(C(=O)O)c(C)c2)ccc1F
InChIInChI=1S/C26H28FN5O4/c1-15-9-19(5-6-21(15)26(35)36)17(3)32(13-23(28)33)12-20-11-29-14-31-24(20)25(34)30-10-18-4-7-22(27)16(2)8-18/h4-9,11,14,17H,10,12-13H2,1-3H3,(H2,28,33)(H,30,34)(H,35,36)/t17-/m0/s1
InChIKeyCJVHDALLDZJIDG-KRWDZBQOSA-N
MW493.54 g/mol
LogP2.91
Rot. Bonds10

About 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid

4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 70309827) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid
PubChem CID70309827
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2ncncc2CN(CC(N)=O)[C@@H](C)c2ccc(C(=O)O)c(C)c2)ccc1F
InChIInChI=1S/C26H28FN5O4/c1-15-9-19(5-6-21(15)26(35)36)17(3)32(13-23(28)33)12-20-11-29-14-31-24(20)25(34)30-10-18-4-7-22(27)16(2)8-18/h4-9,11,14,17H,10,12-13H2,1-3H3,(H2,28,33)(H,30,34)(H,35,36)/t17-/m0/s1
InChIKeyCJVHDALLDZJIDG-KRWDZBQOSA-N
XLogP2.91
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid (CID 70309827) is 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2ncncc2CN(CC(N)=O)[C@@H](C)c2ccc(C(=O)O)c(C)c2)ccc1F.
What is the InChIKey of 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The InChIKey is CJVHDALLDZJIDG-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-15-9-19(5-6-21(15)26(35)36)17(3)32(13-23(28)33)12-20-11-29-14-31-24(20)25(34)30-10-18-4-7-22(27)16(2)8-18/h4-9,11,14,17H,10,12-13H2,1-3H3,(H2,28,33)(H,30,34)(H,35,36)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid has a molecular weight of 493.54 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 70309827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).