3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C31H31Cl2N5O5 — CID 20814893

About 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 20814893) has the molecular formula C31H31Cl2N5O5 and a molecular weight of 624.53 g/mol. Its IUPAC name is 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
• PubChem CID: 20814893
• Molecular Formula: C31H31Cl2N5O5
• Molecular Weight: 624.53 g/mol
• Exact Mass: 623.17
• IUPAC Name: 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
• SMILES: O=C(NC(CNC(=O)N1CCC2(CC1)C(=O)N(Cc1ccccc1)CN2c1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C31H31Cl2N5O5/c32-23-12-7-13-24(33)26(23)27(39)35-25(28(40)41)18-34-30(43)36-16-14-31(15-17-36)29(42)37(19-21-8-3-1-4-9-21)20-38(31)22-10-5-2-6-11-22/h1-13,25H,14-20H2,(H,34,43)(H,35,39)(H,40,41)
• InChIKey: DQPZYFKOFCQCHO-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 122.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.53
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?

The IUPAC name of 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 20814893) is 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

What is the SMILES notation for 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?

The canonical SMILES for 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(NC(CNC(=O)N1CCC2(CC1)C(=O)N(Cc1ccccc1)CN2c1ccccc1)C(=O)O)c1c(Cl)cccc1Cl.

What is the InChIKey of 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?

The InChIKey is DQPZYFKOFCQCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O5/c32-23-12-7-13-24(33)26(23)27(39)35-25(28(40)41)18-34-30(43)36-16-14-31(15-17-36)29(42)37(19-21-8-3-1-4-9-21)20-38(31)22-10-5-2-6-11-22/h1-13,25H,14-20H2,(H,34,43)(H,35,39)(H,40,41).

What are the key properties of 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?

3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 624.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-benzyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 20814893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).