(2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide

C37H42F3N3O6 — CID 162010154

About (2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide

(2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide (PubChem CID 162010154) has the molecular formula C37H42F3N3O6 and a molecular weight of 681.75 g/mol. Its IUPAC name is (2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide
• PubChem CID: 162010154
• Molecular Formula: C37H42F3N3O6
• Molecular Weight: 681.75 g/mol
• Exact Mass: 681.30
• IUPAC Name: (2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide
• SMILES: CC(C)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C37H42F3N3O6/c1-22(2)28(21-30(44)26-16-14-25(15-17-26)24-10-6-4-7-11-24)36(49)43-33(27-12-8-5-9-13-27)31(45)20-23(3)35(48)42-29(18-19-32(41)46)34(47)37(38,39)40/h4-17,22-23,28-29,33-34,47H,18-21H2,1-3H3,(H2,41,46)(H,42,48)(H,43,49)/t23-,28+,29?,33+,34?/m1/s1
• InChIKey: YTIZBJOWAOUFPP-MLGSCKEOSA-N
• XLogP: 5.32
• TPSA: 155.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide?

The IUPAC name of (2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide (CID 162010154) is (2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide.

What is the SMILES notation for (2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide?

The canonical SMILES for (2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide is CC(C)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F)c1ccccc1.

What is the InChIKey of (2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide?

The InChIKey is YTIZBJOWAOUFPP-MLGSCKEOSA-N. The full InChI is InChI=1S/C37H42F3N3O6/c1-22(2)28(21-30(44)26-16-14-25(15-17-26)24-10-6-4-7-11-24)36(49)43-33(27-12-8-5-9-13-27)31(45)20-23(3)35(48)42-29(18-19-32(41)46)34(47)37(38,39)40/h4-17,22-23,28-29,33-34,47H,18-21H2,1-3H3,(H2,41,46)(H,42,48)(H,43,49)/t23-,28+,29?,33+,34?/m1/s1.

What are the key properties of (2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide?

(2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide has a molecular weight of 681.75 g/mol, XLogP of 5.32, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,4R)-5-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-4-methyl-2,5-dioxo-1-phenylpentyl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide is sourced from PubChem (CID 162010154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).