(2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid

C27H34N4O6 — CID 155903439

IUPAC(2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](O)C(=O)O)C1CC(C(=O)N2CCC(O)CC2)NN1
InChIInChI=1S/C27H34N4O6/c32-21-10-12-31(13-11-21)26(35)23-16-22(29-30-23)25(34)28-20(15-24(33)27(36)37)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,20-24,29-30,32-33H,10-16H2,(H,28,34)(H,36,37)/t20-,22?,23?,24+/m1/s1
InChIKeyBGMSHIWXFUXZOW-MDNMOBSYSA-N
MW510.59 g/mol
LogP0.43
Rot. Bonds9

About (2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid

(2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid (PubChem CID 155903439) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
PubChem CID155903439
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Name(2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](O)C(=O)O)C1CC(C(=O)N2CCC(O)CC2)NN1
InChIInChI=1S/C27H34N4O6/c32-21-10-12-31(13-11-21)26(35)23-16-22(29-30-23)25(34)28-20(15-24(33)27(36)37)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,20-24,29-30,32-33H,10-16H2,(H,28,34)(H,36,37)/t20-,22?,23?,24+/m1/s1
InChIKeyBGMSHIWXFUXZOW-MDNMOBSYSA-N
XLogP0.43
TPSA151.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R)-2-hydroxy-4-[[5-(1-methylpyrazol-4-yl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 155903422
(2R)-4-[[5-(2-chlorophenyl)pyrazolidine-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 155903423
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid
CID 155903482
(2R)-4-[[5-(3-acetamidophenyl)pyrazolidine-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 155903428
5-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]furan-2-carboxylic acid
CID 67977223
6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid
CID 67977221
(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-[(5-pyridin-3-ylpyrazolidine-3-carbonyl)amino]pentanoic acid
CID 155903493
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
CID 78320813
(2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 90387626
cis-(1R,3S)-3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 59608194
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
CID 90386759
4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 77441005

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid (CID 155903439) is (2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid is O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](O)C(=O)O)C1CC(C(=O)N2CCC(O)CC2)NN1.
What is the InChIKey of (2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is BGMSHIWXFUXZOW-MDNMOBSYSA-N. The full InChI is InChI=1S/C27H34N4O6/c32-21-10-12-31(13-11-21)26(35)23-16-22(29-30-23)25(34)28-20(15-24(33)27(36)37)14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,20-24,29-30,32-33H,10-16H2,(H,28,34)(H,36,37)/t20-,22?,23?,24+/m1/s1.
What are the key properties of (2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid?
(2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 510.59 g/mol, XLogP of 0.43, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-hydroxy-4-[[5-(4-hydroxypiperidine-1-carbonyl)pyrazolidine-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 155903439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).