N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide

C27H33F4N3O3S — CID 59609062

About N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide

N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide (PubChem CID 59609062) has the molecular formula C27H33F4N3O3S and a molecular weight of 555.64 g/mol. Its IUPAC name is N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide
• PubChem CID: 59609062
• Molecular Formula: C27H33F4N3O3S
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.22
• IUPAC Name: N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide
• SMILES: CC(C)(NC(=O)[C@H](CSCC1CC1)N[C@H](c1ccc(F)cc1)C(F)(F)F)C(O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H33F4N3O3S/c1-26(2,23(35)25(37)32-14-17-6-4-3-5-7-17)34-24(36)21(16-38-15-18-8-9-18)33-22(27(29,30)31)19-10-12-20(28)13-11-19/h3-7,10-13,18,21-23,33,35H,8-9,14-16H2,1-2H3,(H,32,37)(H,34,36)/t21-,22+,23?/m0/s1
• InChIKey: DCGFTXHZAVAEHL-ZVTBYLAHSA-N
• XLogP: 4.10
• TPSA: 90.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide?

The IUPAC name of N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide (CID 59609062) is N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide.

What is the SMILES notation for N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide?

The canonical SMILES for N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide is CC(C)(NC(=O)[C@H](CSCC1CC1)N[C@H](c1ccc(F)cc1)C(F)(F)F)C(O)C(=O)NCc1ccccc1.

What is the InChIKey of N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide?

The InChIKey is DCGFTXHZAVAEHL-ZVTBYLAHSA-N. The full InChI is InChI=1S/C27H33F4N3O3S/c1-26(2,23(35)25(37)32-14-17-6-4-3-5-7-17)34-24(36)21(16-38-15-18-8-9-18)33-22(27(29,30)31)19-10-12-20(28)13-11-19/h3-7,10-13,18,21-23,33,35H,8-9,14-16H2,1-2H3,(H,32,37)(H,34,36)/t21-,22+,23?/m0/s1.

What are the key properties of N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide?

N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide has a molecular weight of 555.64 g/mol, XLogP of 4.10, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 59609062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).