N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C27H36F3N3O4S — CID 100539740

About N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 100539740) has the molecular formula C27H36F3N3O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• PubChem CID: 100539740
• Molecular Formula: C27H36F3N3O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.24
• IUPAC Name: N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C27H36F3N3O4S/c1-6-20(3)31-26(35)21(4)32(18-22-11-7-10-19(2)16-22)25(34)14-9-15-33(38(5,36)37)24-13-8-12-23(17-24)27(28,29)30/h7-8,10-13,16-17,20-21H,6,9,14-15,18H2,1-5H3,(H,31,35)/t20-,21-/m1/s1
• InChIKey: QKTLEEYEVZUJJJ-NHCUHLMSSA-N
• XLogP: 4.89
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 100539740) is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The InChIKey is QKTLEEYEVZUJJJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H36F3N3O4S/c1-6-20(3)31-26(35)21(4)32(18-22-11-7-10-19(2)16-22)25(34)14-9-15-33(38(5,36)37)24-13-8-12-23(17-24)27(28,29)30/h7-8,10-13,16-17,20-21H,6,9,14-15,18H2,1-5H3,(H,31,35)/t20-,21-/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 555.66 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 100539740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).