2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate

C30H36Cl2N4O4 — CID 69244240

About 2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate

2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate (PubChem CID 69244240) has the molecular formula C30H36Cl2N4O4 and a molecular weight of 587.55 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate
• PubChem CID: 69244240
• Molecular Formula: C30H36Cl2N4O4
• Molecular Weight: 587.55 g/mol
• Exact Mass: 586.21
• IUPAC Name: 2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate
• SMILES: CCN(CC)CCOC(=O)[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C30H36Cl2N4O4/c1-3-36(4-2)18-20-40-30(38)26(35-29(37)28-24(31)9-7-10-25(28)32)21-22-12-14-23(15-13-22)39-19-8-17-34-27-11-5-6-16-33-27/h5-7,9-16,26H,3-4,8,17-21H2,1-2H3,(H,33,34)(H,35,37)/t26-/m0/s1
• InChIKey: WRHTZFCRVAVSQW-SANMLTNESA-N
• XLogP: 5.50
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate?

The IUPAC name of 2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate (CID 69244240) is 2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate.

What is the SMILES notation for 2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate?

The canonical SMILES for 2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate is CCN(CC)CCOC(=O)[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of 2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate?

The InChIKey is WRHTZFCRVAVSQW-SANMLTNESA-N. The full InChI is InChI=1S/C30H36Cl2N4O4/c1-3-36(4-2)18-20-40-30(38)26(35-29(37)28-24(31)9-7-10-25(28)32)21-22-12-14-23(15-13-22)39-19-8-17-34-27-11-5-6-16-33-27/h5-7,9-16,26H,3-4,8,17-21H2,1-2H3,(H,33,34)(H,35,37)/t26-/m0/s1.

What are the key properties of 2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate?

2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate has a molecular weight of 587.55 g/mol, XLogP of 5.50, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate is sourced from PubChem (CID 69244240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).