(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

C31H36F3N3O5S — CID 100602332

About (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (PubChem CID 100602332) has the molecular formula C31H36F3N3O5S and a molecular weight of 619.71 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
• PubChem CID: 100602332
• Molecular Formula: C31H36F3N3O5S
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.23
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H36F3N3O5S/c1-6-22(3)35-30(39)23(4)36(19-24-9-7-12-27(17-24)42-5)29(38)20-37(26-11-8-10-25(18-26)31(32,33)34)43(40,41)28-15-13-21(2)14-16-28/h7-18,22-23H,6,19-20H2,1-5H3,(H,35,39)/t22-,23+/m0/s1
• InChIKey: IBSOYXHPNHUCRE-XZOQPEGZSA-N
• XLogP: 5.55
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (CID 100602332) is (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

The InChIKey is IBSOYXHPNHUCRE-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H36F3N3O5S/c1-6-22(3)35-30(39)23(4)36(19-24-9-7-12-27(17-24)42-5)29(38)20-37(26-11-8-10-25(18-26)31(32,33)34)43(40,41)28-15-13-21(2)14-16-28/h7-18,22-23H,6,19-20H2,1-5H3,(H,35,39)/t22-,23+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide has a molecular weight of 619.71 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is sourced from PubChem (CID 100602332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).