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

C26H29N5O5 — CID 25005282

IUPAC4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCOc1cccc(CNC(=O)c2cc(CN(CC(N)=O)[C@H](C)c3ccc(C(=O)O)c(C)c3)ncn2)c1
InChIInChI=1S/C26H29N5O5/c1-16-9-19(7-8-22(16)26(34)35)17(2)31(14-24(27)32)13-20-11-23(30-15-29-20)25(33)28-12-18-5-4-6-21(10-18)36-3/h4-11,15,17H,12-14H2,1-3H3,(H2,27,32)(H,28,33)(H,34,35)/t17-/m1/s1
InChIKeyXCKOYRZRYNOSAN-QGZVFWFLSA-N
MW491.55 g/mol
LogP2.47
Rot. Bonds11

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

4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 25005282) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
PubChem CID25005282
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCOc1cccc(CNC(=O)c2cc(CN(CC(N)=O)[C@H](C)c3ccc(C(=O)O)c(C)c3)ncn2)c1
InChIInChI=1S/C26H29N5O5/c1-16-9-19(7-8-22(16)26(34)35)17(2)31(14-24(27)32)13-20-11-23(30-15-29-20)25(33)28-12-18-5-4-6-21(10-18)36-3/h4-11,15,17H,12-14H2,1-3H3,(H2,27,32)(H,28,33)(H,34,35)/t17-/m1/s1
InChIKeyXCKOYRZRYNOSAN-QGZVFWFLSA-N
XLogP2.47
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 143601783
4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
CID 70306975
[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl] hydrogen carbonate
CID 69160390
2-[(3-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 63615083
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
6-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 61028665
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
5-(aminomethyl)-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 63724046
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid
CID 71123224
tert-butyl 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 68874934
4-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730110

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid (CID 25005282) is 4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid is COc1cccc(CNC(=O)c2cc(CN(CC(N)=O)[C@H](C)c3ccc(C(=O)O)c(C)c3)ncn2)c1.
What is the InChIKey of 4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The InChIKey is XCKOYRZRYNOSAN-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-16-9-19(7-8-22(16)26(34)35)17(2)31(14-24(27)32)13-20-11-23(30-15-29-20)25(33)28-12-18-5-4-6-21(10-18)36-3/h4-11,15,17H,12-14H2,1-3H3,(H2,27,32)(H,28,33)(H,34,35)/t17-/m1/s1.
What are the key properties of 4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid has a molecular weight of 491.55 g/mol, XLogP of 2.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 25005282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).