methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate

C37H39ClN2O4 — CID 69127688

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate (PubChem CID 69127688) has the molecular formula C37H39ClN2O4 and a molecular weight of 611.18 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate
• PubChem CID: 69127688
• Molecular Formula: C37H39ClN2O4
• Molecular Weight: 611.18 g/mol
• Exact Mass: 610.26
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCNC(c2cccc(Cl)c2)C2CCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C37H39ClN2O4/c1-43-37(42)34(40-33-17-8-7-16-32(33)36(41)28-12-3-2-4-13-28)24-26-18-20-31(21-19-26)44-23-22-39-35(27-10-5-6-11-27)29-14-9-15-30(38)25-29/h2-4,7-9,12-21,25,27,34-35,39-40H,5-6,10-11,22-24H2,1H3/t34-,35?/m0/s1
• InChIKey: DLMGYAJNOVWKEQ-SFCXHYMASA-N
• XLogP: 7.67
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.18
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate (CID 69127688) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCNC(c2cccc(Cl)c2)C2CCCC2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate?

The InChIKey is DLMGYAJNOVWKEQ-SFCXHYMASA-N. The full InChI is InChI=1S/C37H39ClN2O4/c1-43-37(42)34(40-33-17-8-7-16-32(33)36(41)28-12-3-2-4-13-28)24-26-18-20-31(21-19-26)44-23-22-39-35(27-10-5-6-11-27)29-14-9-15-30(38)25-29/h2-4,7-9,12-21,25,27,34-35,39-40H,5-6,10-11,22-24H2,1H3/t34-,35?/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate has a molecular weight of 611.18 g/mol, XLogP of 7.67, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[[(3-chlorophenyl)-cyclopentylmethyl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69127688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).