4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid

C30H27ClN4O6 — CID 134323510

IUPAC4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid
SMILESCOc1cn([C@@H](Cc2ccn(C3CC3)n2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C30H27ClN4O6/c1-17(36)23-10-5-19(31)13-24(23)25-15-28(37)34(16-27(25)41-2)26(14-21-11-12-35(33-21)22-8-9-22)29(38)32-20-6-3-18(4-7-20)30(39)40/h3-7,10-13,15-16,22,26H,8-9,14H2,1-2H3,(H,32,38)(H,39,40)/t26-/m0/s1
InChIKeyJQOQWOXICIHDRJ-SANMLTNESA-N
MW575.02 g/mol
LogP5.03
Rot. Bonds10

About 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid

4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid (PubChem CID 134323510) has the molecular formula C30H27ClN4O6 and a molecular weight of 575.02 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid
PubChem CID134323510
Molecular FormulaC30H27ClN4O6
Molecular Weight575.02 g/mol
Exact Mass574.16
IUPAC Name4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid
SMILESCOc1cn([C@@H](Cc2ccn(C3CC3)n2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C30H27ClN4O6/c1-17(36)23-10-5-19(31)13-24(23)25-15-28(37)34(16-27(25)41-2)26(14-21-11-12-35(33-21)22-8-9-22)29(38)32-20-6-3-18(4-7-20)30(39)40/h3-7,10-13,15-16,22,26H,8-9,14H2,1-2H3,(H,32,38)(H,39,40)/t26-/m0/s1
InChIKeyJQOQWOXICIHDRJ-SANMLTNESA-N
XLogP5.03
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.02
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid (CID 134323510) is 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid is COc1cn([C@@H](Cc2ccn(C3CC3)n2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The InChIKey is JQOQWOXICIHDRJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H27ClN4O6/c1-17(36)23-10-5-19(31)13-24(23)25-15-28(37)34(16-27(25)41-2)26(14-21-11-12-35(33-21)22-8-9-22)29(38)32-20-6-3-18(4-7-20)30(39)40/h3-7,10-13,15-16,22,26H,8-9,14H2,1-2H3,(H,32,38)(H,39,40)/t26-/m0/s1.
What are the key properties of 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid?
4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid has a molecular weight of 575.02 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134323510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).