4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid

C26H27FN4O5 — CID 25004269

IUPAC4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)c(C)c3)ncn2)ccc1F
InChIInChI=1S/C26H27FN4O5/c1-15-9-19(5-6-21(15)26(35)36)17(3)31(13-24(32)33)12-20-10-23(30-14-29-20)25(34)28-11-18-4-7-22(27)16(2)8-18/h4-10,14,17H,11-13H2,1-3H3,(H,28,34)(H,32,33)(H,35,36)/t17-/m0/s1
InChIKeyGJMYOOORLSYPAS-KRWDZBQOSA-N
MW494.52 g/mol
LogP3.51
Rot. Bonds10

About 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid

4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 25004269) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
PubChem CID25004269
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)c(C)c3)ncn2)ccc1F
InChIInChI=1S/C26H27FN4O5/c1-15-9-19(5-6-21(15)26(35)36)17(3)31(13-24(32)33)12-20-10-23(30-14-29-20)25(34)28-11-18-4-7-22(27)16(2)8-18/h4-10,14,17H,11-13H2,1-3H3,(H,28,34)(H,32,33)(H,35,36)/t17-/m0/s1
InChIKeyGJMYOOORLSYPAS-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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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid (CID 25004269) is 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)c(C)c3)ncn2)ccc1F.
What is the InChIKey of 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The InChIKey is GJMYOOORLSYPAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-15-9-19(5-6-21(15)26(35)36)17(3)31(13-24(32)33)12-20-10-23(30-14-29-20)25(34)28-11-18-4-7-22(27)16(2)8-18/h4-10,14,17H,11-13H2,1-3H3,(H,28,34)(H,32,33)(H,35,36)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-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-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 25004269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).