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

C32H37BrN2O4 — CID 100527341

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

(2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100527341) has the molecular formula C32H37BrN2O4 and a molecular weight of 593.56 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 100527341
• Molecular Formula: C32H37BrN2O4
• Molecular Weight: 593.56 g/mol
• Exact Mass: 592.19
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: COc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1OC
• InChI: InChI=1S/C32H37BrN2O4/c1-38-29-18-14-24(21-30(29)39-2)15-19-31(36)35(22-25-12-16-26(33)17-13-25)28(20-23-8-4-3-5-9-23)32(37)34-27-10-6-7-11-27/h3-5,8-9,12-14,16-18,21,27-28H,6-7,10-11,15,19-20,22H2,1-2H3,(H,34,37)/t28-/m0/s1
• InChIKey: UDIIAPKBWCCAFQ-NDEPHWFRSA-N
• XLogP: 6.10
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100527341) is (2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1OC.

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

The InChIKey is UDIIAPKBWCCAFQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H37BrN2O4/c1-38-29-18-14-24(21-30(29)39-2)15-19-31(36)35(22-25-12-16-26(33)17-13-25)28(20-23-8-4-3-5-9-23)32(37)34-27-10-6-7-11-27/h3-5,8-9,12-14,16-18,21,27-28H,6-7,10-11,15,19-20,22H2,1-2H3,(H,34,37)/t28-/m0/s1.

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

(2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 593.56 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100527341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).