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

C35H43FN4O3 — CID 58737923

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

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide (PubChem CID 58737923) has the molecular formula C35H43FN4O3 and a molecular weight of 586.75 g/mol. Its IUPAC name is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide
• PubChem CID: 58737923
• Molecular Formula: C35H43FN4O3
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.33
• IUPAC Name: N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide
• SMILES: CCCC[C@H]1CCCN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
• InChI: InChI=1S/C35H43FN4O3/c1-3-4-14-30-15-9-20-40(30)35(43)27-13-8-12-26(23-27)34(42)39-32(22-25-10-6-5-7-11-25)31(37)21-24(2)33(41)38-29-18-16-28(36)17-19-29/h5-8,10-13,16-19,23-24,30-32H,3-4,9,14-15,20-22,37H2,1-2H3,(H,38,41)(H,39,42)/t24-,30+,31+,32+/m1/s1
• InChIKey: OHFRLKQQFJNKOV-GCJCAGDSSA-N
• XLogP: 5.95
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide (CID 58737923) is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide.

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

The canonical SMILES for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide is CCCC[C@H]1CCCN1C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1.

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

The InChIKey is OHFRLKQQFJNKOV-GCJCAGDSSA-N. The full InChI is InChI=1S/C35H43FN4O3/c1-3-4-14-30-15-9-20-40(30)35(43)27-13-8-12-26(23-27)34(42)39-32(22-25-10-6-5-7-11-25)31(37)21-24(2)33(41)38-29-18-16-28(36)17-19-29/h5-8,10-13,16-19,23-24,30-32H,3-4,9,14-15,20-22,37H2,1-2H3,(H,38,41)(H,39,42)/t24-,30+,31+,32+/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]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide?

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide has a molecular weight of 586.75 g/mol, XLogP of 5.95, 13 rotatable bonds, 3 hydrogen bond donors, and 4 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]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 58737923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).