3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

C26H27Cl2N3O7 — CID 54703646

IUPAC3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCOc1cccc(C(CC(=O)O)NC(=O)Nc2c(O)c(Cl)cn(Cc3c(Cl)cccc3OCC)c2=O)c1
InChIInChI=1S/C26H27Cl2N3O7/c1-3-37-16-8-5-7-15(11-16)20(12-22(32)33)29-26(36)30-23-24(34)19(28)14-31(25(23)35)13-17-18(27)9-6-10-21(17)38-4-2/h5-11,14,20,34H,3-4,12-13H2,1-2H3,(H,32,33)(H2,29,30,36)
InChIKeyIRHRRVMOJWKLGL-UHFFFAOYSA-N
MW564.42 g/mol
LogP5.04
Rot. Bonds11

About 3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid

3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (PubChem CID 54703646) has the molecular formula C26H27Cl2N3O7 and a molecular weight of 564.42 g/mol. Its IUPAC name is 3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
PubChem CID54703646
Molecular FormulaC26H27Cl2N3O7
Molecular Weight564.42 g/mol
Exact Mass563.12
IUPAC Name3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid
SMILESCCOc1cccc(C(CC(=O)O)NC(=O)Nc2c(O)c(Cl)cn(Cc3c(Cl)cccc3OCC)c2=O)c1
InChIInChI=1S/C26H27Cl2N3O7/c1-3-37-16-8-5-7-15(11-16)20(12-22(32)33)29-26(36)30-23-24(34)19(28)14-31(25(23)35)13-17-18(27)9-6-10-21(17)38-4-2/h5-11,14,20,34H,3-4,12-13H2,1-2H3,(H,32,33)(H2,29,30,36)
InChIKeyIRHRRVMOJWKLGL-UHFFFAOYSA-N
XLogP5.04
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.42
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid with MolForge

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Related Compounds

Ethyl 4-{2-[(2-chlorobenzyl)oxy]-3-methoxyphenyl}-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2952111
2-[4-(2-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(3-methoxyphenyl)methyl]acetamide
CID 91894927
2-[4-(2-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 91894929
N-[(2-Chlorophenyl)methyl]-2-[4-(2-ethoxyphenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]acetamide
CID 91894996
(3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 10281482
(3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
CID 10303009
4-(3-Chlorophenyl)-3-[3-[[4-(2,4-difluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077765
4-(3-Chlorophenyl)-3-[3-[[4-(4-fluorophenoxy)-2-oxobutyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077769
4-(3-Chlorophenyl)-3-[3-[[3-(4-fluorophenoxy)-2-oxopropyl]amino]propyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077781
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxopyridin-3-yl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 54686897
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 66768161
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxopyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 66768240

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The IUPAC name of 3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid (CID 54703646) is 3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is CCOc1cccc(C(CC(=O)O)NC(=O)Nc2c(O)c(Cl)cn(Cc3c(Cl)cccc3OCC)c2=O)c1.
What is the InChIKey of 3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
The InChIKey is IRHRRVMOJWKLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O7/c1-3-37-16-8-5-7-15(11-16)20(12-22(32)33)29-26(36)30-23-24(34)19(28)14-31(25(23)35)13-17-18(27)9-6-10-21(17)38-4-2/h5-11,14,20,34H,3-4,12-13H2,1-2H3,(H,32,33)(H2,29,30,36).
What are the key properties of 3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid?
3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid has a molecular weight of 564.42 g/mol, XLogP of 5.04, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-[(2-chloro-6-ethoxyphenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-(3-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 54703646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).