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

C30H27Cl2N3O6 — CID 89141499

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

[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2-methylprop-2-enoate (PubChem CID 89141499) has the molecular formula C30H27Cl2N3O6 and a molecular weight of 596.47 g/mol. Its IUPAC name is [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2-methylprop-2-enoate
• PubChem CID: 89141499
• Molecular Formula: C30H27Cl2N3O6
• Molecular Weight: 596.47 g/mol
• Exact Mass: 595.13
• IUPAC Name: [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCOC(=O)[C@H](Cc1ccc(N2Cc3ccccc3N(C)C2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C30H27Cl2N3O6/c1-18(2)28(37)40-17-41-29(38)24(33-27(36)26-22(31)8-6-9-23(26)32)15-19-11-13-21(14-12-19)35-16-20-7-4-5-10-25(20)34(3)30(35)39/h4-14,24H,1,15-17H2,2-3H3,(H,33,36)/t24-/m0/s1
• InChIKey: KCJJULSVWMESPP-DEOSSOPVSA-N
• XLogP: 5.53
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2-methylprop-2-enoate (CID 89141499) is [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2-methylprop-2-enoate.

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

The canonical SMILES for [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOC(=O)[C@H](Cc1ccc(N2Cc3ccccc3N(C)C2=O)cc1)NC(=O)c1c(Cl)cccc1Cl.

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

The InChIKey is KCJJULSVWMESPP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H27Cl2N3O6/c1-18(2)28(37)40-17-41-29(38)24(33-27(36)26-22(31)8-6-9-23(26)32)15-19-11-13-21(14-12-19)35-16-20-7-4-5-10-25(20)34(3)30(35)39/h4-14,24H,1,15-17H2,2-3H3,(H,33,36)/t24-/m0/s1.

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

[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2-methylprop-2-enoate has a molecular weight of 596.47 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89141499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).