3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid

C30H30Cl2N4O6 — CID 69376435

About 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid (PubChem CID 69376435) has the molecular formula C30H30Cl2N4O6 and a molecular weight of 613.50 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
• PubChem CID: 69376435
• Molecular Formula: C30H30Cl2N4O6
• Molecular Weight: 613.50 g/mol
• Exact Mass: 612.15
• IUPAC Name: 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
• SMILES: COc1ccc(C(=O)N2CCCCC2)c(NC(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1
• InChI: InChI=1S/C30H30Cl2N4O6/c1-42-20-12-13-21(28(38)36-14-3-2-4-15-36)24(17-20)34-30(41)35-25(29(39)40)16-18-8-10-19(11-9-18)33-27(37)26-22(31)6-5-7-23(26)32/h5-13,17,25H,2-4,14-16H2,1H3,(H,33,37)(H,39,40)(H2,34,35,41)
• InChIKey: YDMRIRSRIVKPNR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.50
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid?

The IUPAC name of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid (CID 69376435) is 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid.

What is the SMILES notation for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid?

The canonical SMILES for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid is COc1ccc(C(=O)N2CCCCC2)c(NC(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c1.

What is the InChIKey of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid?

The InChIKey is YDMRIRSRIVKPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O6/c1-42-20-12-13-21(28(38)36-14-3-2-4-15-36)24(17-20)34-30(41)35-25(29(39)40)16-18-8-10-19(11-9-18)33-27(37)26-22(31)6-5-7-23(26)32/h5-13,17,25H,2-4,14-16H2,1H3,(H,33,37)(H,39,40)(H2,34,35,41).

What are the key properties of 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid?

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 613.50 g/mol, XLogP of 5.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 69376435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).