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

C27H29FN4O4 — CID 71123261

IUPAC4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid
SMILESCC(=O)CN(Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1)[C@@H](C)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C27H29FN4O4/c1-16-10-21(6-7-23(16)27(35)36)19(4)32(13-18(3)33)14-22-12-29-15-31-25(22)26(34)30-11-20-5-8-24(28)17(2)9-20/h5-10,12,15,19H,11,13-14H2,1-4H3,(H,30,34)(H,35,36)/t19-/m0/s1
InChIKeySYRYFGCHHKVQOI-IBGZPJMESA-N
MW492.55 g/mol
LogP4.01
Rot. Bonds10

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

4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid (PubChem CID 71123261) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid
PubChem CID71123261
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid
SMILESCC(=O)CN(Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1)[C@@H](C)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C27H29FN4O4/c1-16-10-21(6-7-23(16)27(35)36)19(4)32(13-18(3)33)14-22-12-29-15-31-25(22)26(34)30-11-20-5-8-24(28)17(2)9-20/h5-10,12,15,19H,11,13-14H2,1-4H3,(H,30,34)(H,35,36)/t19-/m0/s1
InChIKeySYRYFGCHHKVQOI-IBGZPJMESA-N
XLogP4.01
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid (CID 71123261) is 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid is CC(=O)CN(Cc1cncnc1C(=O)NCc1ccc(F)c(C)c1)[C@@H](C)c1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid?
The InChIKey is SYRYFGCHHKVQOI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-16-10-21(6-7-23(16)27(35)36)19(4)32(13-18(3)33)14-22-12-29-15-31-25(22)26(34)30-11-20-5-8-24(28)17(2)9-20/h5-10,12,15,19H,11,13-14H2,1-4H3,(H,30,34)(H,35,36)/t19-/m0/s1.
What are the key properties of 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid?
4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid has a molecular weight of 492.55 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl-(2-oxopropyl)amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 71123261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).