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

C37H42F3N3O6 — CID 158639531

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

(2S)-N-[(2S)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide (PubChem CID 158639531) has the molecular formula C37H42F3N3O6 and a molecular weight of 681.75 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide
• PubChem CID: 158639531
• Molecular Formula: C37H42F3N3O6
• Molecular Weight: 681.75 g/mol
• Exact Mass: 681.30
• IUPAC Name: (2S)-N-[(2S)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide
• SMILES: CC(C)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)NC(CCC(N)=O)C(O)C(F)(F)F
• InChI: InChI=1S/C37H42F3N3O6/c1-23(2)28(22-32(45)27-15-13-26(14-16-27)25-11-7-4-8-12-25)36(49)43-30(21-24-9-5-3-6-10-24)31(44)18-20-34(47)42-29(17-19-33(41)46)35(48)37(38,39)40/h3-16,23,28-30,35,48H,17-22H2,1-2H3,(H2,41,46)(H,42,47)(H,43,49)/t28-,29?,30-,35?/m0/s1
• InChIKey: IAEUKTWGXGDAHI-YCQLFARUSA-N
• XLogP: 4.95
• TPSA: 155.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide (CID 158639531) is (2S)-N-[(2S)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide.

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

The canonical SMILES for (2S)-N-[(2S)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide is CC(C)[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)NC(CCC(N)=O)C(O)C(F)(F)F.

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

The InChIKey is IAEUKTWGXGDAHI-YCQLFARUSA-N. The full InChI is InChI=1S/C37H42F3N3O6/c1-23(2)28(22-32(45)27-15-13-26(14-16-27)25-11-7-4-8-12-25)36(49)43-30(21-24-9-5-3-6-10-24)31(44)18-20-34(47)42-29(17-19-33(41)46)35(48)37(38,39)40/h3-16,23,28-30,35,48H,17-22H2,1-2H3,(H2,41,46)(H,42,47)(H,43,49)/t28-,29?,30-,35?/m0/s1.

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

(2S)-N-[(2S)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide has a molecular weight of 681.75 g/mol, XLogP of 4.95, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-4-(4-phenylphenyl)-2-propan-2-ylbutanamide is sourced from PubChem (CID 158639531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).