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

C31H37FN4O3S — CID 58737979

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

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide (PubChem CID 58737979) has the molecular formula C31H37FN4O3S and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide
• PubChem CID: 58737979
• Molecular Formula: C31H37FN4O3S
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.26
• IUPAC Name: N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide
• SMILES: CC[C@H]1CCCN1C(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)s1
• InChI: InChI=1S/C31H37FN4O3S/c1-3-24-10-7-17-36(24)31(39)28-16-15-27(40-28)30(38)35-26(19-21-8-5-4-6-9-21)25(33)18-20(2)29(37)34-23-13-11-22(32)12-14-23/h4-6,8-9,11-16,20,24-26H,3,7,10,17-19,33H2,1-2H3,(H,34,37)(H,35,38)/t20-,24+,25+,26+/m1/s1
• InChIKey: YSBIGPZJLUYGKO-CHQQOIJLSA-N
• XLogP: 5.24
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	5.24
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]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide?

The IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide (CID 58737979) is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-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]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide is CC[C@H]1CCCN1C(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)s1.

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

The InChIKey is YSBIGPZJLUYGKO-CHQQOIJLSA-N. The full InChI is InChI=1S/C31H37FN4O3S/c1-3-24-10-7-17-36(24)31(39)28-16-15-27(40-28)30(38)35-26(19-21-8-5-4-6-9-21)25(33)18-20(2)29(37)34-23-13-11-22(32)12-14-23/h4-6,8-9,11-16,20,24-26H,3,7,10,17-19,33H2,1-2H3,(H,34,37)(H,35,38)/t20-,24+,25+,26+/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]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide?

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide has a molecular weight of 564.73 g/mol, XLogP of 5.24, 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]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide is sourced from PubChem (CID 58737979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).