(2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H39BrF3N3O4S — CID 100625967

About (2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100625967) has the molecular formula C38H39BrF3N3O4S and a molecular weight of 770.71 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 100625967
• Molecular Formula: C38H39BrF3N3O4S
• Molecular Weight: 770.71 g/mol
• Exact Mass: 769.18
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C38H39BrF3N3O4S/c1-27-18-20-34(21-19-27)50(48,49)45(33-17-9-13-30(24-33)38(40,41)42)26-36(46)44(25-29-12-8-14-31(39)22-29)35(23-28-10-4-2-5-11-28)37(47)43-32-15-6-3-7-16-32/h2,4-5,8-14,17-22,24,32,35H,3,6-7,15-16,23,25-26H2,1H3,(H,43,47)/t35-/m0/s1
• InChIKey: IQMOMBZZPISDOR-DHUJRADRSA-N
• XLogP: 8.06
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.71
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100625967) is (2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is IQMOMBZZPISDOR-DHUJRADRSA-N. The full InChI is InChI=1S/C38H39BrF3N3O4S/c1-27-18-20-34(21-19-27)50(48,49)45(33-17-9-13-30(24-33)38(40,41)42)26-36(46)44(25-29-12-8-14-31(39)22-29)35(23-28-10-4-2-5-11-28)37(47)43-32-15-6-3-7-16-32/h2,4-5,8-14,17-22,24,32,35H,3,6-7,15-16,23,25-26H2,1H3,(H,43,47)/t35-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 770.71 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100625967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).