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

C28H33Cl2N5O5 — CID 20814880

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

2-[(2,6-dichlorobenzoyl)amino]-3-[[3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid (PubChem CID 20814880) has the molecular formula C28H33Cl2N5O5 and a molecular weight of 590.51 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[[3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[[3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
• PubChem CID: 20814880
• Molecular Formula: C28H33Cl2N5O5
• Molecular Weight: 590.51 g/mol
• Exact Mass: 589.19
• IUPAC Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[[3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid
• SMILES: CC(C)CN1CN(c2ccccc2)C2(CCN(C(=O)NCC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)CC2)C1=O
• InChI: InChI=1S/C28H33Cl2N5O5/c1-18(2)16-34-17-35(19-7-4-3-5-8-19)28(26(34)39)11-13-33(14-12-28)27(40)31-15-22(25(37)38)32-24(36)23-20(29)9-6-10-21(23)30/h3-10,18,22H,11-17H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)
• InChIKey: SCYVCVPJBWOUQU-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 122.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[[3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid (CID 20814880) is 2-[(2,6-dichlorobenzoyl)amino]-3-[[3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[[3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid is CC(C)CN1CN(c2ccccc2)C2(CCN(C(=O)NCC(NC(=O)c3c(Cl)cccc3Cl)C(=O)O)CC2)C1=O.

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

The InChIKey is SCYVCVPJBWOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O5/c1-18(2)16-34-17-35(19-7-4-3-5-8-19)28(26(34)39)11-13-33(14-12-28)27(40)31-15-22(25(37)38)32-24(36)23-20(29)9-6-10-21(23)30/h3-10,18,22H,11-17H2,1-2H3,(H,31,40)(H,32,36)(H,37,38).

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

2-[(2,6-dichlorobenzoyl)amino]-3-[[3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid has a molecular weight of 590.51 g/mol, XLogP of 3.68, 8 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]-3-[[3-(2-methylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20814880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).