2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid

C28H24N4O5 — CID 505035

IUPAC2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H24N4O5/c1-31(18-26(35)36)28(37)22-8-4-9-23(15-22)32(25(34)16-24(33)27-29-12-5-13-30-27)17-19-10-11-20-6-2-3-7-21(20)14-19/h2-15H,16-18H2,1H3,(H,35,36)
InChIKeyKKOVJJYUHOYSGM-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.59
Rot. Bonds9

About 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid

2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid (PubChem CID 505035) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid
PubChem CID505035
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H24N4O5/c1-31(18-26(35)36)28(37)22-8-4-9-23(15-22)32(25(34)16-24(33)27-29-12-5-13-30-27)17-19-10-11-20-6-2-3-7-21(20)14-19/h2-15H,16-18H2,1H3,(H,35,36)
InChIKeyKKOVJJYUHOYSGM-UHFFFAOYSA-N
XLogP3.59
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-((Z)-Amino(Imino)Methyl)-N-(4-(Aminomethyl)Phenyl)-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
CID 448605
6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 10278414
N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
CID 10305055
3-[2-Naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzoic acid
CID 504974
N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-4-ylpropanamide
CID 505048
2-Chloro-4-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505122
N,N-Dimethyl-3-[(3-oxo-3-pyrimidin-2-yl-propionyl)-(3-trifluoromethyl-benzyl)-amino]-benzamide
CID 505196
5-[6-(4,4-Difluoropiperidine-1-carbonyl)naphthalen-1-yl]pyrimidine-2-carboxylic acid
CID 154667137
6-carbamimidoyl-N-phenyl-4-pyrimidin-2-ylnaphthalene-2-carboxamide
CID 70208567
N-isopropyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 504975
N-(2-naphthylmethyl)-3-oxo-N-phenyl-3-pyrimidin-2-yl-propanamide
CID 504994
N-benzyl-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 504998

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid (CID 505035) is 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid is CN(CC(=O)O)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid?
The InChIKey is KKOVJJYUHOYSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-31(18-26(35)36)28(37)22-8-4-9-23(15-22)32(25(34)16-24(33)27-29-12-5-13-30-27)17-19-10-11-20-6-2-3-7-21(20)14-19/h2-15H,16-18H2,1H3,(H,35,36).
What are the key properties of 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid?
2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid has a molecular weight of 496.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 505035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).