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

C33H41BrN2O4 — CID 100670299

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

(2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100670299) has the molecular formula C33H41BrN2O4 and a molecular weight of 609.61 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100670299
• Molecular Formula: C33H41BrN2O4
• Molecular Weight: 609.61 g/mol
• Exact Mass: 608.22
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(OCC)c(OCC)c1
• InChI: InChI=1S/C33H41BrN2O4/c1-4-7-20-35-33(38)29(22-25-12-9-8-10-13-25)36(24-27-14-11-15-28(34)21-27)32(37)19-17-26-16-18-30(39-5-2)31(23-26)40-6-3/h8-16,18,21,23,29H,4-7,17,19-20,22,24H2,1-3H3,(H,35,38)/t29-/m0/s1
• InChIKey: PAUISPOWIWKONC-LJAQVGFWSA-N
• XLogP: 6.74
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	6.74
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 (2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide (CID 100670299) is (2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide.

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

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

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

The InChIKey is PAUISPOWIWKONC-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H41BrN2O4/c1-4-7-20-35-33(38)29(22-25-12-9-8-10-13-25)36(24-27-14-11-15-28(34)21-27)32(37)19-17-26-16-18-30(39-5-2)31(23-26)40-6-3/h8-16,18,21,23,29H,4-7,17,19-20,22,24H2,1-3H3,(H,35,38)/t29-/m0/s1.

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

(2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 609.61 g/mol, XLogP of 6.74, 16 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-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100670299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).