(2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid

C29H27N3O6 — CID 67969395

IUPAC(2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
SMILESO=C(O)Cn1nc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C29H27N3O6/c33-26(29(37)38)16-23(15-19-11-13-21(14-12-19)20-7-3-1-4-8-20)30-28(36)24-17-25(22-9-5-2-6-10-22)32(31-24)18-27(34)35/h1-14,17,23,26,33H,15-16,18H2,(H,30,36)(H,34,35)(H,37,38)/t23-,26-/m1/s1
InChIKeyHTTZNBHXBHHNKD-ZEQKJWHPSA-N
MW513.55 g/mol
LogP3.48
Rot. Bonds11

About (2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid

(2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid (PubChem CID 67969395) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is (2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
PubChem CID67969395
Molecular FormulaC29H27N3O6
Molecular Weight513.55 g/mol
Exact Mass513.19
IUPAC Name(2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
SMILESO=C(O)Cn1nc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C29H27N3O6/c33-26(29(37)38)16-23(15-19-11-13-21(14-12-19)20-7-3-1-4-8-20)30-28(36)24-17-25(22-9-5-2-6-10-22)32(31-24)18-27(34)35/h1-14,17,23,26,33H,15-16,18H2,(H,30,36)(H,34,35)(H,37,38)/t23-,26-/m1/s1
InChIKeyHTTZNBHXBHHNKD-ZEQKJWHPSA-N
XLogP3.48
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid with MolForge

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Related Compounds

4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
1-[(1R)-2-hydroxy-1-phenylethyl]-5-N-(4-methoxycyclohexyl)-3-N-methylpyrazole-3,5-dicarboxamide
CID 153297983
(2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid
CID 44517646
4-[1-[[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino]ethyl]Benzoic acid
CID 155538389
2-[4-[1-[(1-Methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid
CID 155559154
US10759813, Example 15-13
CID 67969435
US10759813, Example 15-14
CID 67969626
US10759813, Example 15-16
CID 67969634
US10759813, Example 15-8
CID 67969890
US10759813, Example 15-10
CID 89961687
US10759813, Example 15-11
CID 89961797
US10759813, Example 5-B
CID 67969492

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid (CID 67969395) is (2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid is O=C(O)Cn1nc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)cc1-c1ccccc1.
What is the InChIKey of (2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is HTTZNBHXBHHNKD-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H27N3O6/c33-26(29(37)38)16-23(15-19-11-13-21(14-12-19)20-7-3-1-4-8-20)30-28(36)24-17-25(22-9-5-2-6-10-22)32(31-24)18-27(34)35/h1-14,17,23,26,33H,15-16,18H2,(H,30,36)(H,34,35)(H,37,38)/t23-,26-/m1/s1.
What are the key properties of (2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid?
(2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 513.55 g/mol, XLogP of 3.48, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[[1-(carboxymethyl)-5-phenylpyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 67969395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).