(2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide

C34H39N5O3 — CID 87926713

About (2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide

(2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide (PubChem CID 87926713) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is (2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide
• PubChem CID: 87926713
• Molecular Formula: C34H39N5O3
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.31
• IUPAC Name: (2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide
• SMILES: COc1ccc(CCNC(=O)[C@@H](CCCNCc2ccccn2)C(=O)c2ccc(CNCc3ccccn3)cc2)cc1
• InChI: InChI=1S/C34H39N5O3/c1-42-31-16-12-26(13-17-31)18-22-39-34(41)32(9-6-19-35-24-29-7-2-4-20-37-29)33(40)28-14-10-27(11-15-28)23-36-25-30-8-3-5-21-38-30/h2-5,7-8,10-17,20-21,32,35-36H,6,9,18-19,22-25H2,1H3,(H,39,41)/t32-/m0/s1
• InChIKey: LYNYJCDVSKKNOQ-YTTGMZPUSA-N
• XLogP: 4.50
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide?

The IUPAC name of (2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide (CID 87926713) is (2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide.

What is the SMILES notation for (2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide?

The canonical SMILES for (2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide is COc1ccc(CCNC(=O)[C@@H](CCCNCc2ccccn2)C(=O)c2ccc(CNCc3ccccn3)cc2)cc1.

What is the InChIKey of (2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide?

The InChIKey is LYNYJCDVSKKNOQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-42-31-16-12-26(13-17-31)18-22-39-34(41)32(9-6-19-35-24-29-7-2-4-20-37-29)33(40)28-14-10-27(11-15-28)23-36-25-30-8-3-5-21-38-30/h2-5,7-8,10-17,20-21,32,35-36H,6,9,18-19,22-25H2,1H3,(H,39,41)/t32-/m0/s1.

What are the key properties of (2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide?

(2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide has a molecular weight of 565.72 g/mol, XLogP of 4.50, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide is sourced from PubChem (CID 87926713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).