2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid

C27H27N5O6 — CID 71123224

IUPAC2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid
SMILESCC(=O)c1ccc([C@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncn2)cc1
InChIInChI=1S/C27H27N5O6/c1-16(19-4-6-20(7-5-19)17(2)33)32(13-26(35)36)12-21-10-23(30-15-29-21)27(37)28-11-18-3-8-24-22(9-18)31-25(34)14-38-24/h3-10,15-16H,11-14H2,1-2H3,(H,28,37)(H,31,34)(H,35,36)/t16-/m0/s1
InChIKeyXWQGZHJXRWZDSJ-INIZCTEOSA-N
MW517.54 g/mol
LogP2.59
Rot. Bonds10

About 2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid

2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid (PubChem CID 71123224) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid
PubChem CID71123224
Molecular FormulaC27H27N5O6
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid
SMILESCC(=O)c1ccc([C@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncn2)cc1
InChIInChI=1S/C27H27N5O6/c1-16(19-4-6-20(7-5-19)17(2)33)32(13-26(35)36)12-21-10-23(30-15-29-21)27(37)28-11-18-3-8-24-22(9-18)31-25(34)14-38-24/h3-10,15-16H,11-14H2,1-2H3,(H,28,37)(H,31,34)(H,35,36)/t16-/m0/s1
InChIKeyXWQGZHJXRWZDSJ-INIZCTEOSA-N
XLogP2.59
TPSA150.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid with MolForge

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Related Compounds

6-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123341
4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
CID 70306975
7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460762
6-(1,1-difluoroethyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrimidine-4-carboxamide
CID 71123401
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]quinoxaline-6-carboxamide
CID 59802654
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
7-N-(3-methylbutyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802034
7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461132
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872582
2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 91363917
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid?
The IUPAC name of 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) is 2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid is CC(=O)c1ccc([C@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncn2)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid?
The InChIKey is XWQGZHJXRWZDSJ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-16(19-4-6-20(7-5-19)17(2)33)32(13-26(35)36)12-21-10-23(30-15-29-21)27(37)28-11-18-3-8-24-22(9-18)31-25(34)14-38-24/h3-10,15-16H,11-14H2,1-2H3,(H,28,37)(H,31,34)(H,35,36)/t16-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid?
2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid has a molecular weight of 517.54 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid is sourced from PubChem (CID 71123224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).