N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide

C37H44F3N5O6 — CID 86302057

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide (PubChem CID 86302057) has the molecular formula C37H44F3N5O6 and a molecular weight of 711.78 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
• PubChem CID: 86302057
• Molecular Formula: C37H44F3N5O6
• Molecular Weight: 711.78 g/mol
• Exact Mass: 711.32
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F
• InChI: InChI=1S/C37H44F3N5O6/c1-22(2)31(45-34(49)27-17-15-26(16-18-27)25-12-8-5-9-13-25)36(51)44-29(19-14-24-10-6-4-7-11-24)35(50)42-23(3)33(48)43-28(20-21-30(41)46)32(47)37(38,39)40/h4-13,15-18,22-23,28-29,31-32,47H,14,19-21H2,1-3H3,(H2,41,46)(H,42,50)(H,43,48)(H,44,51)(H,45,49)/t23-,28?,29-,31-,32?/m0/s1
• InChIKey: IJRBGRYEEZKDRN-SILVAHJGSA-N
• XLogP: 3.40
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.78
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide (CID 86302057) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide.

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

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide is CC(C)[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F.

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

The InChIKey is IJRBGRYEEZKDRN-SILVAHJGSA-N. The full InChI is InChI=1S/C37H44F3N5O6/c1-22(2)31(45-34(49)27-17-15-26(16-18-27)25-12-8-5-9-13-25)36(51)44-29(19-14-24-10-6-4-7-11-24)35(50)42-23(3)33(48)43-28(20-21-30(41)46)32(47)37(38,39)40/h4-13,15-18,22-23,28-29,31-32,47H,14,19-21H2,1-3H3,(H2,41,46)(H,42,50)(H,43,48)(H,44,51)(H,45,49)/t23-,28?,29-,31-,32?/m0/s1.

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

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide has a molecular weight of 711.78 g/mol, XLogP of 3.40, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 86302057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).