5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid

C28H30N2O4 — CID 157311446

IUPAC5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid
SMILESCN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1
InChIInChI=1S/C28H30N2O4/c1-30(18-21-15-25(28(33)34)17-29-16-21)27(32)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(31)22-5-3-2-4-6-22/h2-8,10-11,15-17,20,24,26,31H,9,12-14,18H2,1H3,(H,33,34)/t20-,24-,26+/m0/s1
InChIKeyBMTWAUJJLMMZEL-OCDQVXHZSA-N
MW458.56 g/mol
LogP4.74
Rot. Bonds8

About 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid

5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid (PubChem CID 157311446) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid
PubChem CID157311446
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid
SMILESCN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1
InChIInChI=1S/C28H30N2O4/c1-30(18-21-15-25(28(33)34)17-29-16-21)27(32)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(31)22-5-3-2-4-6-22/h2-8,10-11,15-17,20,24,26,31H,9,12-14,18H2,1H3,(H,33,34)/t20-,24-,26+/m0/s1
InChIKeyBMTWAUJJLMMZEL-OCDQVXHZSA-N
XLogP4.74
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-Phenylpyridine-3-carboxylic acid
CID 346160
4,4'-(Pyridine-3,5-diyl)dibenzoic acid
CID 44308079
3-[[(8R,9S,13S,14S,15S)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid
CID 71542547
3-[[(8R,9S,13S,14S,15R)-17-(5-fluoro-3-pyridinyl)-15-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid
CID 71542639
5-(4-Carbamoylphenyl)pyridine-3-carboxylic acid
CID 155537215
4-[5-(Propan-2-ylcarbamoyl)-3-pyridinyl]benzoic acid
CID 152335714
5-(4-Formylphenyl)nicotinic acid
CID 2794617
US10112899, Example 236
CID 118648359
Nicotinic acid, alpha-(p-tolyl)benzyl ester
CID 59194
4-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}benzoic acid
CID 72926862
4-[5-[[(2S)-1-carboxy-3-hydroxypropan-2-yl]carbamoyl]-3-pyridinyl]benzoic acid
CID 23586055
5-(4-Methylphenyl)pyridine-3-carboxylic acid
CID 20099957

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid (CID 157311446) is 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid is CN(Cc1cncc(C(=O)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.
What is the InChIKey of 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid?
The InChIKey is BMTWAUJJLMMZEL-OCDQVXHZSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-30(18-21-15-25(28(33)34)17-29-16-21)27(32)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(31)22-5-3-2-4-6-22/h2-8,10-11,15-17,20,24,26,31H,9,12-14,18H2,1H3,(H,33,34)/t20-,24-,26+/m0/s1.
What are the key properties of 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid?
5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 157311446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).