2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate

C29H41Cl2N3O5 — CID 59932458

About 2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate

2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate (PubChem CID 59932458) has the molecular formula C29H41Cl2N3O5 and a molecular weight of 582.57 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
• PubChem CID: 59932458
• Molecular Formula: C29H41Cl2N3O5
• Molecular Weight: 582.57 g/mol
• Exact Mass: 581.24
• IUPAC Name: 2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
• SMILES: CNCCCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN(C(C)C)C(C)C)c(O)c1Cl
• InChI: InChI=1S/C29H41Cl2N3O5/c1-19(2)34(20(3)4)14-16-39-29(37)24(17-21-11-7-6-8-12-21)33-28(36)22-18-23(30)27(25(31)26(22)35)38-15-10-9-13-32-5/h6-8,11-12,18-20,24,32,35H,9-10,13-17H2,1-5H3,(H,33,36)/t24-/m0/s1
• InChIKey: HVRINOWYRPCKRR-DEOSSOPVSA-N
• XLogP: 5.08
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
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-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate?

The IUPAC name of 2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate (CID 59932458) is 2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for 2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate?

The canonical SMILES for 2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate is CNCCCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCN(C(C)C)C(C)C)c(O)c1Cl.

What is the InChIKey of 2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate?

The InChIKey is HVRINOWYRPCKRR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H41Cl2N3O5/c1-19(2)34(20(3)4)14-16-39-29(37)24(17-21-11-7-6-8-12-21)33-28(36)22-18-23(30)27(25(31)26(22)35)38-15-10-9-13-32-5/h6-8,11-12,18-20,24,32,35H,9-10,13-17H2,1-5H3,(H,33,36)/t24-/m0/s1.

What are the key properties of 2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate?

2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 582.57 g/mol, XLogP of 5.08, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[di(propan-2-yl)amino]ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 59932458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).