3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid

C30H29N3O7 — CID 67969948

IUPAC3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
SMILESCOc1cccc(Cn2nc(C(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)CC(O)C(=O)O)cc2C(=O)O)c1
InChIInChI=1S/C30H29N3O7/c1-40-24-9-5-6-20(15-24)18-33-26(29(36)37)17-25(32-33)28(35)31-23(16-27(34)30(38)39)14-19-10-12-22(13-11-19)21-7-3-2-4-8-21/h2-13,15,17,23,27,34H,14,16,18H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t23-,27?/m1/s1
InChIKeyXKXFNCOSEGEPGG-BRIWLPCBSA-N
MW543.58 g/mol
LogP3.48
Rot. Bonds12

About 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid

3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 67969948) has the molecular formula C30H29N3O7 and a molecular weight of 543.58 g/mol. Its IUPAC name is 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID67969948
Molecular FormulaC30H29N3O7
Molecular Weight543.58 g/mol
Exact Mass543.20
IUPAC Name3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
SMILESCOc1cccc(Cn2nc(C(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)CC(O)C(=O)O)cc2C(=O)O)c1
InChIInChI=1S/C30H29N3O7/c1-40-24-9-5-6-20(15-24)18-33-26(29(36)37)17-25(32-33)28(35)31-23(16-27(34)30(38)39)14-19-10-12-22(13-11-19)21-7-3-2-4-8-21/h2-13,15,17,23,27,34H,14,16,18H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t23-,27?/m1/s1
InChIKeyXKXFNCOSEGEPGG-BRIWLPCBSA-N
XLogP3.48
TPSA150.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid (CID 67969948) is 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid is COc1cccc(Cn2nc(C(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)CC(O)C(=O)O)cc2C(=O)O)c1.
What is the InChIKey of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is XKXFNCOSEGEPGG-BRIWLPCBSA-N. The full InChI is InChI=1S/C30H29N3O7/c1-40-24-9-5-6-20(15-24)18-33-26(29(36)37)17-25(32-33)28(35)31-23(16-27(34)30(38)39)14-19-10-12-22(13-11-19)21-7-3-2-4-8-21/h2-13,15,17,23,27,34H,14,16,18H2,1H3,(H,31,35)(H,36,37)(H,38,39)/t23-,27?/m1/s1.
What are the key properties of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?
3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 543.58 g/mol, XLogP of 3.48, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-methoxyphenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67969948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).