3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid

C52H54N4O5 — CID 157254996

IUPAC3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccc(CO)cn1)C(CC1CCCC1)c1ccc(-c2ccccc2)cc1.O=C(O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(-c3ccccc3)cc2)nc1
InChIInChI=1S/C26H26N2O3.C26H28N2O2/c29-25(28-24-15-14-22(17-27-24)26(30)31)23(16-18-6-4-5-7-18)21-12-10-20(11-13-21)19-8-2-1-3-9-19;29-18-20-10-15-25(27-17-20)28-26(30)24(16-19-6-4-5-7-19)23-13-11-22(12-14-23)21-8-2-1-3-9-21/h1-3,8-15,17-18,23H,4-7,16H2,(H,30,31)(H,27,28,29);1-3,8-15,17,19,24,29H,4-7,16,18H2,(H,27,28,30)
InChIKeyAWUARGPPIGLRID-UHFFFAOYSA-N
MW815.03 g/mol
LogP11.29
Rot. Bonds14

About 3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid

3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 157254996) has the molecular formula C52H54N4O5 and a molecular weight of 815.03 g/mol. Its IUPAC name is 3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid
PubChem CID157254996
Molecular FormulaC52H54N4O5
Molecular Weight815.03 g/mol
Exact Mass814.41
IUPAC Name3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ccc(CO)cn1)C(CC1CCCC1)c1ccc(-c2ccccc2)cc1.O=C(O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(-c3ccccc3)cc2)nc1
InChIInChI=1S/C26H26N2O3.C26H28N2O2/c29-25(28-24-15-14-22(17-27-24)26(30)31)23(16-18-6-4-5-7-18)21-12-10-20(11-13-21)19-8-2-1-3-9-19;29-18-20-10-15-25(27-17-20)28-26(30)24(16-19-6-4-5-7-19)23-13-11-22(12-14-23)21-8-2-1-3-9-21/h1-3,8-15,17-18,23H,4-7,16H2,(H,30,31)(H,27,28,29);1-3,8-15,17,19,24,29H,4-7,16,18H2,(H,27,28,30)
InChIKeyAWUARGPPIGLRID-UHFFFAOYSA-N
XLogP11.29
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.03
LogP ≤ 511.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[6-(Ethylcarbamoylamino)-4-pyridin-3-yl-3-pyridinyl]pyridine-3-carboxylic acid
CID 59208362
5-[6-(Ethylcarbamoylamino)-4-phenyl-3-pyridinyl]pyridine-3-carboxylic acid
CID 59208494
5-[6-(Ethylcarbamoylamino)-4-pyridin-4-yl-3-pyridinyl]pyridine-3-carboxylic acid
CID 72712259
(Z)-4-(1-(6-(5-fluoro-4-methylnicotinamido)pyridin-3-yl)prop-1-en-1-yl)benzoic acid
CID 71010088
6-[[(1R,1aR,6aR)-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 155525977
6-[[(1R,1aR,6aR)-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]indene-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 155543656
6-(Tricyclo[8.4.1.05,15]pentadeca-1,3,5(15)-triene-3-carbonylamino)pyridine-3-carboxylic acid
CID 25189752
6-[(6a-Methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]pyridine-3-carboxylic acid
CID 25189983
6-(5,6,6a,7,8,9-hexahydro-4H-phenalene-2-carbonylamino)pyridine-3-carboxylic acid
CID 58420605
2-[butyl-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 135817507
2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid
CID 135890950
6-[[2-[4-(Trifluoromethyl)phenyl]benzoyl]amino]pyridine-3-carboxylic acid
CID 69901929

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid (CID 157254996) is 3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid is O=C(Nc1ccc(CO)cn1)C(CC1CCCC1)c1ccc(-c2ccccc2)cc1.O=C(O)c1ccc(NC(=O)C(CC2CCCC2)c2ccc(-c3ccccc3)cc2)nc1.
What is the InChIKey of 3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is AWUARGPPIGLRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3.C26H28N2O2/c29-25(28-24-15-14-22(17-27-24)26(30)31)23(16-18-6-4-5-7-18)21-12-10-20(11-13-21)19-8-2-1-3-9-19;29-18-20-10-15-25(27-17-20)28-26(30)24(16-19-6-4-5-7-19)23-13-11-22(12-14-23)21-8-2-1-3-9-21/h1-3,8-15,17-18,23H,4-7,16H2,(H,30,31)(H,27,28,29);1-3,8-15,17,19,24,29H,4-7,16,18H2,(H,27,28,30).
What are the key properties of 3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid?
3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 815.03 g/mol, XLogP of 11.29, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[5-(hydroxymethyl)-2-pyridinyl]-2-(4-phenylphenyl)propanamide;6-[[3-cyclopentyl-2-(4-phenylphenyl)propanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 157254996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).