2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid

C30H40N4O4 — CID 70412679

About 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid

2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid (PubChem CID 70412679) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid
• PubChem CID: 70412679
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid
• SMILES: CN(C(=O)CCCOc1ccc2c(c1)CN(C(C(=O)O)C(C)(C)c1ccccc1)C(N)=N2)C1CCCCC1
• InChI: InChI=1S/C30H40N4O4/c1-30(2,22-11-6-4-7-12-22)27(28(36)37)34-20-21-19-24(16-17-25(21)32-29(34)31)38-18-10-15-26(35)33(3)23-13-8-5-9-14-23/h4,6-7,11-12,16-17,19,23,27H,5,8-10,13-15,18,20H2,1-3H3,(H2,31,32)(H,36,37)
• InChIKey: HXAVLQVGDDEFHW-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 108.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid?

The IUPAC name of 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid (CID 70412679) is 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid.

What is the SMILES notation for 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid?

The canonical SMILES for 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid is CN(C(=O)CCCOc1ccc2c(c1)CN(C(C(=O)O)C(C)(C)c1ccccc1)C(N)=N2)C1CCCCC1.

What is the InChIKey of 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid?

The InChIKey is HXAVLQVGDDEFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-30(2,22-11-6-4-7-12-22)27(28(36)37)34-20-21-19-24(16-17-25(21)32-29(34)31)38-18-10-15-26(35)33(3)23-13-8-5-9-14-23/h4,6-7,11-12,16-17,19,23,27H,5,8-10,13-15,18,20H2,1-3H3,(H2,31,32)(H,36,37).

What are the key properties of 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid?

2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid has a molecular weight of 520.67 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]-3-methyl-3-phenylbutanoic acid is sourced from PubChem (CID 70412679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).