methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate

C25H28Cl2N4O5 — CID 134394456

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate (PubChem CID 134394456) has the molecular formula C25H28Cl2N4O5 and a molecular weight of 535.43 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate
• PubChem CID: 134394456
• Molecular Formula: C25H28Cl2N4O5
• Molecular Weight: 535.43 g/mol
• Exact Mass: 534.14
• IUPAC Name: methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCCCNC2=NCC(=O)N2C)cc1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H28Cl2N4O5/c1-31-21(32)15-29-25(31)28-12-3-4-13-36-17-10-8-16(9-11-17)14-20(24(34)35-2)30-23(33)22-18(26)6-5-7-19(22)27/h5-11,20H,3-4,12-15H2,1-2H3,(H,28,29)(H,30,33)/t20-/m0/s1
• InChIKey: IVURORJKRUBSEP-FQEVSTJZSA-N
• XLogP: 3.08
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	3.08
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 methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate (CID 134394456) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCCNC2=NCC(=O)N2C)cc1)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate?

The InChIKey is IVURORJKRUBSEP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28Cl2N4O5/c1-31-21(32)15-29-25(31)28-12-3-4-13-36-17-10-8-16(9-11-17)14-20(24(34)35-2)30-23(33)22-18(26)6-5-7-19(22)27/h5-11,20H,3-4,12-15H2,1-2H3,(H,28,29)(H,30,33)/t20-/m0/s1.

What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate?

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate has a molecular weight of 535.43 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate is sourced from PubChem (CID 134394456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).