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

C32H38FN5O3 — CID 58738099

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

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide (PubChem CID 58738099) has the molecular formula C32H38FN5O3 and a molecular weight of 559.69 g/mol. Its IUPAC name is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-[(2S)-2-ethylpyrrolidine-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-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide
• PubChem CID: 58738099
• Molecular Formula: C32H38FN5O3
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.30
• IUPAC Name: N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide
• SMILES: CC[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)ccn1
• InChI: InChI=1S/C32H38FN5O3/c1-3-26-10-7-17-38(26)32(41)29-20-23(15-16-35-29)31(40)37-28(19-22-8-5-4-6-9-22)27(34)18-21(2)30(39)36-25-13-11-24(33)12-14-25/h4-6,8-9,11-16,20-21,26-28H,3,7,10,17-19,34H2,1-2H3,(H,36,39)(H,37,40)/t21-,26+,27+,28+/m1/s1
• InChIKey: QONQIUNQFJGIOV-VKKANWSESA-N
• XLogP: 4.57
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.57
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-[(2S)-2-ethylpyrrolidine-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-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide (CID 58738099) is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-[(2S)-2-ethylpyrrolidine-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-[(2S)-2-ethylpyrrolidine-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-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide is CC[C@H]1CCCN1C(=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-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide?

The InChIKey is QONQIUNQFJGIOV-VKKANWSESA-N. The full InChI is InChI=1S/C32H38FN5O3/c1-3-26-10-7-17-38(26)32(41)29-20-23(15-16-35-29)31(40)37-28(19-22-8-5-4-6-9-22)27(34)18-21(2)30(39)36-25-13-11-24(33)12-14-25/h4-6,8-9,11-16,20-21,26-28H,3,7,10,17-19,34H2,1-2H3,(H,36,39)(H,37,40)/t21-,26+,27+,28+/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-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide?

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 4.57, 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-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide is sourced from PubChem (CID 58738099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).