4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid

C32H31ClN4O6 — CID 138724814

IUPAC4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(=O)n([C@@H](CCc2ccn(C3CC3)n2)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C32H31ClN4O6/c1-3-28(38)24-12-6-20(33)16-25(24)26-17-30(39)36(18-29(26)43-2)27(13-9-22-14-15-37(35-22)23-10-11-23)31(40)34-21-7-4-19(5-8-21)32(41)42/h4-8,12,14-18,23,27H,3,9-11,13H2,1-2H3,(H,34,40)(H,41,42)/t27-/m0/s1
InChIKeyQGITVGRKXJZBDT-MHZLTWQESA-N
MW603.08 g/mol
LogP5.81
Rot. Bonds12

About 4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid

4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid (PubChem CID 138724814) has the molecular formula C32H31ClN4O6 and a molecular weight of 603.08 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid
PubChem CID138724814
Molecular FormulaC32H31ClN4O6
Molecular Weight603.08 g/mol
Exact Mass602.19
IUPAC Name4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(=O)n([C@@H](CCc2ccn(C3CC3)n2)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C32H31ClN4O6/c1-3-28(38)24-12-6-20(33)16-25(24)26-17-30(39)36(18-29(26)43-2)27(13-9-22-14-15-37(35-22)23-10-11-23)31(40)34-21-7-4-19(5-8-21)32(41)42/h4-8,12,14-18,23,27H,3,9-11,13H2,1-2H3,(H,34,40)(H,41,42)/t27-/m0/s1
InChIKeyQGITVGRKXJZBDT-MHZLTWQESA-N
XLogP5.81
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.08
LogP ≤ 55.81
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-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid (CID 138724814) is 4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid is CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n([C@@H](CCc2ccn(C3CC3)n2)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid?
The InChIKey is QGITVGRKXJZBDT-MHZLTWQESA-N. The full InChI is InChI=1S/C32H31ClN4O6/c1-3-28(38)24-12-6-20(33)16-25(24)26-17-30(39)36(18-29(26)43-2)27(13-9-22-14-15-37(35-22)23-10-11-23)31(40)34-21-7-4-19(5-8-21)32(41)42/h4-8,12,14-18,23,27H,3,9-11,13H2,1-2H3,(H,34,40)(H,41,42)/t27-/m0/s1.
What are the key properties of 4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid?
4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid has a molecular weight of 603.08 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)butanoyl]amino]benzoic acid is sourced from PubChem (CID 138724814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).