2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C28H35Cl2N5O5 — CID 142129568

About 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 142129568) has the molecular formula C28H35Cl2N5O5 and a molecular weight of 592.52 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 142129568
• Molecular Formula: C28H35Cl2N5O5
• Molecular Weight: 592.52 g/mol
• Exact Mass: 591.20
• IUPAC Name: 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: CNC(=O)N1CCC2(CC1)C(=O)N(CC(C)C)CN2c1ccccc1.O=C(O)CNC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C19H28N4O2.C9H7Cl2NO3/c1-15(2)13-22-14-23(16-7-5-4-6-8-16)19(17(22)24)9-11-21(12-10-19)18(25)20-3;10-5-2-1-3-6(11)8(5)9(15)12-4-7(13)14/h4-8,15H,9-14H2,1-3H3,(H,20,25);1-3H,4H2,(H,12,15)(H,13,14)
• InChIKey: KTIDRKMTKBTGGY-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 122.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 142129568) is 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CNC(=O)N1CCC2(CC1)C(=O)N(CC(C)C)CN2c1ccccc1.O=C(O)CNC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is KTIDRKMTKBTGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.C9H7Cl2NO3/c1-15(2)13-22-14-23(16-7-5-4-6-8-16)19(17(22)24)9-11-21(12-10-19)18(25)20-3;10-5-2-1-3-6(11)8(5)9(15)12-4-7(13)14/h4-8,15H,9-14H2,1-3H3,(H,20,25);1-3H,4H2,(H,12,15)(H,13,14).

What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 592.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorobenzoyl)amino]acetic acid;N-methyl-3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 142129568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).