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

C33H40FN5O3 — CID 58737881

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

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide (PubChem CID 58737881) has the molecular formula C33H40FN5O3 and a molecular weight of 573.71 g/mol. Its IUPAC name is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide
• PubChem CID: 58737881
• Molecular Formula: C33H40FN5O3
• Molecular Weight: 573.71 g/mol
• Exact Mass: 573.31
• IUPAC Name: N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide
• SMILES: CCC1CCCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)ccn1
• InChI: InChI=1S/C33H40FN5O3/c1-3-27-11-7-8-18-39(27)33(42)30-21-24(16-17-36-30)32(41)38-29(20-23-9-5-4-6-10-23)28(35)19-22(2)31(40)37-26-14-12-25(34)13-15-26/h4-6,9-10,12-17,21-22,27-29H,3,7-8,11,18-20,35H2,1-2H3,(H,37,40)(H,38,41)/t22-,27?,28+,29+/m1/s1
• InChIKey: NCSJCQBLQSVLDG-NGEKHAMESA-N
• XLogP: 4.96
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.71
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide?

The IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide (CID 58737881) is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide?

The canonical SMILES for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide is CCC1CCCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)ccn1.

What is the InChIKey of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide?

The InChIKey is NCSJCQBLQSVLDG-NGEKHAMESA-N. The full InChI is InChI=1S/C33H40FN5O3/c1-3-27-11-7-8-18-39(27)33(42)30-21-24(16-17-36-30)32(41)38-29(20-23-9-5-4-6-10-23)28(35)19-22(2)31(40)37-26-14-12-25(34)13-15-26/h4-6,9-10,12-17,21-22,27-29H,3,7-8,11,18-20,35H2,1-2H3,(H,37,40)(H,38,41)/t22-,27?,28+,29+/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]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide?

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide has a molecular weight of 573.71 g/mol, XLogP of 4.96, 11 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]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide is sourced from PubChem (CID 58737881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).