(2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide

C31H37BrN2O4 — CID 100670313

About (2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100670313) has the molecular formula C31H37BrN2O4 and a molecular weight of 581.55 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100670313
• Molecular Formula: C31H37BrN2O4
• Molecular Weight: 581.55 g/mol
• Exact Mass: 580.19
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C31H37BrN2O4/c1-4-5-18-33-31(36)27(20-23-10-7-6-8-11-23)34(22-25-12-9-13-26(32)19-25)30(35)17-15-24-14-16-28(37-2)29(21-24)38-3/h6-14,16,19,21,27H,4-5,15,17-18,20,22H2,1-3H3,(H,33,36)/t27-/m1/s1
• InChIKey: QZEDWEJYTJELJF-HHHXNRCGSA-N
• XLogP: 5.96
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.55
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide (CID 100670313) is (2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(OC)c(OC)c1.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is QZEDWEJYTJELJF-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H37BrN2O4/c1-4-5-18-33-31(36)27(20-23-10-7-6-8-11-23)34(22-25-12-9-13-26(32)19-25)30(35)17-15-24-14-16-28(37-2)29(21-24)38-3/h6-14,16,19,21,27H,4-5,15,17-18,20,22H2,1-3H3,(H,33,36)/t27-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 581.55 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100670313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).