[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate

C33H34Cl2N4O7 — CID 10153490

About [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate

[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 10153490) has the molecular formula C33H34Cl2N4O7 and a molecular weight of 669.56 g/mol. Its IUPAC name is [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 10153490
• Molecular Formula: C33H34Cl2N4O7
• Molecular Weight: 669.56 g/mol
• Exact Mass: 668.18
• IUPAC Name: [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCOC(=O)C(C)(C)C)cc1)c(=O)n2C
• InChI: InChI=1S/C33H34Cl2N4O7/c1-33(2,3)31(43)46-18-45-30(42)25(36-28(40)27-23(34)8-7-9-24(27)35)16-19-10-12-20(13-11-19)39-29(41)22-17-21(37(4)5)14-15-26(22)38(6)32(39)44/h7-15,17,25H,16,18H2,1-6H3,(H,36,40)/t25-/m0/s1
• InChIKey: NFNXCQDSIPTTTN-VWLOTQADSA-N
• XLogP: 4.49
• TPSA: 128.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate (CID 10153490) is [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate is CN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OCOC(=O)C(C)(C)C)cc1)c(=O)n2C.

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

The InChIKey is NFNXCQDSIPTTTN-VWLOTQADSA-N. The full InChI is InChI=1S/C33H34Cl2N4O7/c1-33(2,3)31(43)46-18-45-30(42)25(36-28(40)27-23(34)8-7-9-24(27)35)16-19-10-12-20(13-11-19)39-29(41)22-17-21(37(4)5)14-15-26(22)38(6)32(39)44/h7-15,17,25H,16,18H2,1-6H3,(H,36,40)/t25-/m0/s1.

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

[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 669.56 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10153490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).