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

C26H27FN4O5 — CID 70308730

IUPAC4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2ncncc2CN(CC(=O)O)[C@@H](C)c2ccc(C(=O)O)c(C)c2)ccc1F
InChIInChI=1S/C26H27FN4O5/c1-15-9-19(5-6-21(15)26(35)36)17(3)31(13-23(32)33)12-20-11-28-14-30-24(20)25(34)29-10-18-4-7-22(27)16(2)8-18/h4-9,11,14,17H,10,12-13H2,1-3H3,(H,29,34)(H,32,33)(H,35,36)/t17-/m0/s1
InChIKeyHVLQKDCBLQQFPL-KRWDZBQOSA-N
MW494.52 g/mol
LogP3.51
Rot. Bonds10

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

4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 70308730) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid
PubChem CID70308730
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2ncncc2CN(CC(=O)O)[C@@H](C)c2ccc(C(=O)O)c(C)c2)ccc1F
InChIInChI=1S/C26H27FN4O5/c1-15-9-19(5-6-21(15)26(35)36)17(3)31(13-23(32)33)12-20-11-28-14-30-24(20)25(34)29-10-18-4-7-22(27)16(2)8-18/h4-9,11,14,17H,10,12-13H2,1-3H3,(H,29,34)(H,32,33)(H,35,36)/t17-/m0/s1
InChIKeyHVLQKDCBLQQFPL-KRWDZBQOSA-N
XLogP3.51
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
CID 70306975
4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid
CID 25054575
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
ethane;4-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 143502211
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075
4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
CID 25005282
6-N-[[4-(1-amino-3-methyl-1-oxobutan-2-yl)phenyl]methyl]-4-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 69159965
(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 71123282
N-[(4-fluoro-3-methylphenyl)methyl]-5-methylpyrazine-2-carboxamide
CID 24660078
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980542
4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 143588654
N-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-5-oxo-1-propan-2-yl-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680799

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid (CID 70308730) is 4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2ncncc2CN(CC(=O)O)[C@@H](C)c2ccc(C(=O)O)c(C)c2)ccc1F.
What is the InChIKey of 4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The InChIKey is HVLQKDCBLQQFPL-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-15-9-19(5-6-21(15)26(35)36)17(3)31(13-23(32)33)12-20-11-28-14-30-24(20)25(34)29-10-18-4-7-22(27)16(2)8-18/h4-9,11,14,17H,10,12-13H2,1-3H3,(H,29,34)(H,32,33)(H,35,36)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid has a molecular weight of 494.52 g/mol, XLogP of 3.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 70308730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).