N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide

C37H42F3N5O6 — CID 123531410

About N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide

N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide (PubChem CID 123531410) has the molecular formula C37H42F3N5O6 and a molecular weight of 709.77 g/mol. Its IUPAC name is N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
• PubChem CID: 123531410
• Molecular Formula: C37H42F3N5O6
• Molecular Weight: 709.77 g/mol
• Exact Mass: 709.31
• IUPAC Name: N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
• SMILES: CC(C)C(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC1(C(=O)NC(CCC(N)=O)C(O)C(F)(F)F)CC1
• InChI: InChI=1S/C37H42F3N5O6/c1-22(2)30(44-32(48)26-15-13-25(14-16-26)24-11-7-4-8-12-24)34(50)42-28(21-23-9-5-3-6-10-23)33(49)45-36(19-20-36)35(51)43-27(17-18-29(41)46)31(47)37(38,39)40/h3-16,22,27-28,30-31,47H,17-21H2,1-2H3,(H2,41,46)(H,42,50)(H,43,51)(H,44,48)(H,45,49)
• InChIKey: QYOUNJIWRSLZOD-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.77
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide?

The IUPAC name of N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide (CID 123531410) is N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide.

What is the SMILES notation for N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide?

The canonical SMILES for N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide is CC(C)C(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC1(C(=O)NC(CCC(N)=O)C(O)C(F)(F)F)CC1.

What is the InChIKey of N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide?

The InChIKey is QYOUNJIWRSLZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N5O6/c1-22(2)30(44-32(48)26-15-13-25(14-16-26)24-11-7-4-8-12-24)34(50)42-28(21-23-9-5-3-6-10-23)33(49)45-36(19-20-36)35(51)43-27(17-18-29(41)46)31(47)37(38,39)40/h3-16,22,27-28,30-31,47H,17-21H2,1-2H3,(H2,41,46)(H,42,50)(H,43,51)(H,44,48)(H,45,49).

What are the key properties of N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide?

N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide has a molecular weight of 709.77 g/mol, XLogP of 3.16, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)carbamoyl]cyclopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 123531410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).