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

C33H41FN4O4S — CID 58737899

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

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxamide (PubChem CID 58737899) has the molecular formula C33H41FN4O4S and a molecular weight of 608.78 g/mol. Its IUPAC name is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-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-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxamide
• PubChem CID: 58737899
• Molecular Formula: C33H41FN4O4S
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.28
• IUPAC Name: N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxamide
• SMILES: CC(C)OC[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/C33H41FN4O4S/c1-21(2)42-20-26-10-7-17-38(26)33(41)30-16-15-29(43-30)32(40)37-28(19-23-8-5-4-6-9-23)27(35)18-22(3)31(39)36-25-13-11-24(34)12-14-25/h4-6,8-9,11-16,21-22,26-28H,7,10,17-20,35H2,1-3H3,(H,36,39)(H,37,40)/t22-,26-,27+,28+/m1/s1
• InChIKey: MRWHWTUMJPIMAU-HJCWDVFASA-N
• XLogP: 5.25
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-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-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxamide (CID 58737899) is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-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-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-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-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxamide is CC(C)OC[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-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxamide?

The InChIKey is MRWHWTUMJPIMAU-HJCWDVFASA-N. The full InChI is InChI=1S/C33H41FN4O4S/c1-21(2)42-20-26-10-7-17-38(26)33(41)30-16-15-29(43-30)32(40)37-28(19-23-8-5-4-6-9-23)27(35)18-22(3)31(39)36-25-13-11-24(34)12-14-25/h4-6,8-9,11-16,21-22,26-28H,7,10,17-20,35H2,1-3H3,(H,36,39)(H,37,40)/t22-,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]-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxamide?

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxamide has a molecular weight of 608.78 g/mol, XLogP of 5.25, 13 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxamide is sourced from PubChem (CID 58737899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).