N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide

C34H42FN5O3 — CID 58738057

IUPACN-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide
SMILESCCCC1CCCCN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C34H42FN5O3/c1-3-10-27-13-7-8-20-40(27)34(43)30-15-9-14-29(38-30)33(42)39-31(22-24-11-5-4-6-12-24)28(36)21-23(2)32(41)37-26-18-16-25(35)17-19-26/h4-6,9,11-12,14-19,23,27-28,31H,3,7-8,10,13,20-22,36H2,1-2H3,(H,37,41)(H,39,42)/t23-,27?,28+,31+/m1/s1
InChIKeyXRWKFKBIALVGKZ-IYFCXDRFSA-N
MW587.74 g/mol
LogP5.35
Rot. Bonds12

About N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide (PubChem CID 58738057) has the molecular formula C34H42FN5O3 and a molecular weight of 587.74 g/mol. Its IUPAC name is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide
PubChem CID58738057
Molecular FormulaC34H42FN5O3
Molecular Weight587.74 g/mol
Exact Mass587.33
IUPAC NameN-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide
SMILESCCCC1CCCCN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)n1
InChIInChI=1S/C34H42FN5O3/c1-3-10-27-13-7-8-20-40(27)34(43)30-15-9-14-29(38-30)33(42)39-31(22-24-11-5-4-6-12-24)28(36)21-23(2)32(41)37-26-18-16-25(35)17-19-26/h4-6,9,11-12,14-19,23,27-28,31H,3,7-8,10,13,20-22,36H2,1-2H3,(H,37,41)(H,39,42)/t23-,27?,28+,31+/m1/s1
InChIKeyXRWKFKBIALVGKZ-IYFCXDRFSA-N
XLogP5.35
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Lgh-447
CID 44814409
(3,3-Dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
CID 24808495
Jnj-31020028
CID 25134625
Ezm-0414
CID 146395245
1-(4-Methoxybutyl)-N-(2-Methylpropyl)-N-[(3s,5r)-5-(Morpholine-4-Carbonyl)piperidin-3-Yl]-5-Phenyl-1h-Pyrrole-2-Carboxamide
CID 58355693
Azd9574
CID 162524593
N-[4-[4-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide
CID 25151875
Pyridine amide, 32
CID 44237006
4-N-cyclopropyl-2-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2,4-dicarboxamide
CID 132185545
6-benzyl-2-N-methyl-4-N-[(1S,2S)-2-methylcyclopropyl]pyridine-2,4-dicarboxamide
CID 132186011
N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide
CID 9872857
1N,1N-dimethyl-4-{4-ethylcarbamoylphenyl[8-(2-pyridylmethyl)-(1R,5S)-8-azabicyclo[3.2.1]oct-3-yliden]methyl}benzamide
CID 44395606

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide (CID 58738057) is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide is CCCC1CCCCN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)n1.
What is the InChIKey of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide?
The InChIKey is XRWKFKBIALVGKZ-IYFCXDRFSA-N. The full InChI is InChI=1S/C34H42FN5O3/c1-3-10-27-13-7-8-20-40(27)34(43)30-15-9-14-29(38-30)33(42)39-31(22-24-11-5-4-6-12-24)28(36)21-23(2)32(41)37-26-18-16-25(35)17-19-26/h4-6,9,11-12,14-19,23,27-28,31H,3,7-8,10,13,20-22,36H2,1-2H3,(H,37,41)(H,39,42)/t23-,27?,28+,31+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide?
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide has a molecular weight of 587.74 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-(2-propylpiperidine-1-carbonyl)pyridine-2-carboxamide is sourced from PubChem (CID 58738057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).