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

C27H36F3N3O5S — CID 125093564

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

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 125093564) has the molecular formula C27H36F3N3O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• PubChem CID: 125093564
• Molecular Formula: C27H36F3N3O5S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.23
• IUPAC Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C27H36F3N3O5S/c1-6-19(2)31-26(35)20(3)32(18-21-10-7-13-24(16-21)38-4)25(34)14-9-15-33(39(5,36)37)23-12-8-11-22(17-23)27(28,29)30/h7-8,10-13,16-17,19-20H,6,9,14-15,18H2,1-5H3,(H,31,35)/t19-,20-/m0/s1
• InChIKey: OIAVAWIJQSZCKL-PMACEKPBSA-N
• XLogP: 4.59
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 125093564) is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

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

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

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

The InChIKey is OIAVAWIJQSZCKL-PMACEKPBSA-N. The full InChI is InChI=1S/C27H36F3N3O5S/c1-6-19(2)31-26(35)20(3)32(18-21-10-7-13-24(16-21)38-4)25(34)14-9-15-33(39(5,36)37)23-12-8-11-22(17-23)27(28,29)30/h7-8,10-13,16-17,19-20H,6,9,14-15,18H2,1-5H3,(H,31,35)/t19-,20-/m0/s1.

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

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 571.66 g/mol, XLogP of 4.59, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 125093564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).