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

C26H28N4O6 — CID 70310312

IUPAC4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCOc1cccc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)c(C)c3)ncn2)c1
InChIInChI=1S/C26H28N4O6/c1-16-9-19(7-8-22(16)26(34)35)17(2)30(14-24(31)32)13-20-11-23(29-15-28-20)25(33)27-12-18-5-4-6-21(10-18)36-3/h4-11,15,17H,12-14H2,1-3H3,(H,27,33)(H,31,32)(H,34,35)/t17-/m0/s1
InChIKeyFYFVUSDSZXIGFY-KRWDZBQOSA-N
MW492.53 g/mol
LogP3.07
Rot. Bonds11

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

4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 70310312) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
PubChem CID70310312
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCOc1cccc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)c(C)c3)ncn2)c1
InChIInChI=1S/C26H28N4O6/c1-16-9-19(7-8-22(16)26(34)35)17(2)30(14-24(31)32)13-20-11-23(29-15-28-20)25(33)27-12-18-5-4-6-21(10-18)36-3/h4-11,15,17H,12-14H2,1-3H3,(H,27,33)(H,31,32)(H,34,35)/t17-/m0/s1
InChIKeyFYFVUSDSZXIGFY-KRWDZBQOSA-N
XLogP3.07
TPSA141.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid (CID 70310312) is 4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid is COc1cccc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)c(C)c3)ncn2)c1.
What is the InChIKey of 4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The InChIKey is FYFVUSDSZXIGFY-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-16-9-19(7-8-22(16)26(34)35)17(2)30(14-24(31)32)13-20-11-23(29-15-28-20)25(33)27-12-18-5-4-6-21(10-18)36-3/h4-11,15,17H,12-14H2,1-3H3,(H,27,33)(H,31,32)(H,34,35)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid has a molecular weight of 492.53 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[carboxymethyl-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 70310312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).