(2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide

C51H54N4O3 — CID 10010407

About (2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide

(2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide (PubChem CID 10010407) has the molecular formula C51H54N4O3 and a molecular weight of 771.02 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide
• PubChem CID: 10010407
• Molecular Formula: C51H54N4O3
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.42
• IUPAC Name: (2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)c1
• InChI: InChI=1S/C51H54N4O3/c1-3-4-5-6-18-34-52-51(58)54(2)45-27-19-26-44(36-45)42-32-30-39(31-33-42)35-48(53-47-29-17-16-28-46(47)49(56)43-24-14-9-15-25-43)50(57)55(37-40-20-10-7-11-21-40)38-41-22-12-8-13-23-41/h7-17,19-33,36,48,53H,3-6,18,34-35,37-38H2,1-2H3,(H,52,58)/t48-/m0/s1
• InChIKey: AQYMPRHAGMBJMJ-DYVQZXGMSA-N
• XLogP: 10.95
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide?

The IUPAC name of (2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide (CID 10010407) is (2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)c1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide?

The InChIKey is AQYMPRHAGMBJMJ-DYVQZXGMSA-N. The full InChI is InChI=1S/C51H54N4O3/c1-3-4-5-6-18-34-52-51(58)54(2)45-27-19-26-44(36-45)42-32-30-39(31-33-42)35-48(53-47-29-17-16-28-46(47)49(56)43-24-14-9-15-25-43)50(57)55(37-40-20-10-7-11-21-40)38-41-22-12-8-13-23-41/h7-17,19-33,36,48,53H,3-6,18,34-35,37-38H2,1-2H3,(H,52,58)/t48-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide?

(2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide has a molecular weight of 771.02 g/mol, XLogP of 10.95, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide is sourced from PubChem (CID 10010407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).