[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate

C31H31Cl2N3O7 — CID 142275817

About [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate

[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 142275817) has the molecular formula C31H31Cl2N3O7 and a molecular weight of 628.51 g/mol. Its IUPAC name is [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 142275817
• Molecular Formula: C31H31Cl2N3O7
• Molecular Weight: 628.51 g/mol
• Exact Mass: 627.15
• IUPAC Name: [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCOC(=O)C(C)(C)C)cc2)C(O)c2ccccc21
• InChI: InChI=1S/C31H31Cl2N3O7/c1-31(2,3)29(40)43-17-42-28(39)23(34-26(37)25-21(32)9-7-10-22(25)33)16-18-12-14-19(15-13-18)36-27(38)20-8-5-6-11-24(20)35(4)30(36)41/h5-15,23,27,38H,16-17H2,1-4H3,(H,34,37)/t23-,27?/m0/s1
• InChIKey: UAKWZPJKHWXGHR-DCCUJTHKSA-N
• XLogP: 5.49
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate (CID 142275817) is [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate is CN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCOC(=O)C(C)(C)C)cc2)C(O)c2ccccc21.

What is the InChIKey of [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is UAKWZPJKHWXGHR-DCCUJTHKSA-N. The full InChI is InChI=1S/C31H31Cl2N3O7/c1-31(2,3)29(40)43-17-42-28(39)23(34-26(37)25-21(32)9-7-10-22(25)33)16-18-12-14-19(15-13-18)36-27(38)20-8-5-6-11-24(20)35(4)30(36)41/h5-15,23,27,38H,16-17H2,1-4H3,(H,34,37)/t23-,27?/m0/s1.

What are the key properties of [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate?

[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 628.51 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 142275817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).