4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine

C33H51N7O3 — CID 178061944

About 4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine

4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine (PubChem CID 178061944) has the molecular formula C33H51N7O3 and a molecular weight of 593.82 g/mol. Its IUPAC name is 4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine.

Molecular Properties

• Compound Name: 4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine
• PubChem CID: 178061944
• Molecular Formula: C33H51N7O3
• Molecular Weight: 593.82 g/mol
• Exact Mass: 593.41
• IUPAC Name: 4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine
• SMILES: CC(C)(CO)N(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncnc2ccccc12)C(=O)O.CC(C)CCN
• InChI: InChI=1S/C28H38N6O3.C5H13N/c1-28(2,18-35)34(16-6-5-9-21-13-12-20-8-7-15-29-25(20)32-21)17-14-24(27(36)37)33-26-22-10-3-4-11-23(22)30-19-31-26;1-5(2)3-4-6/h3-4,10-13,19,24,35H,5-9,14-18H2,1-2H3,(H,29,32)(H,36,37)(H,30,31,33);5H,3-4,6H2,1-2H3
• InChIKey: ATPFAVCGMHXBIW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 149.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.82
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine?

The IUPAC name of 4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine (CID 178061944) is 4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine.

What is the SMILES notation for 4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine?

The canonical SMILES for 4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine is CC(C)(CO)N(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncnc2ccccc12)C(=O)O.CC(C)CCN.

What is the InChIKey of 4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine?

The InChIKey is ATPFAVCGMHXBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3.C5H13N/c1-28(2,18-35)34(16-6-5-9-21-13-12-20-8-7-15-29-25(20)32-21)17-14-24(27(36)37)33-26-22-10-3-4-11-23(22)30-19-31-26;1-5(2)3-4-6/h3-4,10-13,19,24,35H,5-9,14-18H2,1-2H3,(H,29,32)(H,36,37)(H,30,31,33);5H,3-4,6H2,1-2H3.

What are the key properties of 4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine?

4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine has a molecular weight of 593.82 g/mol, XLogP of 4.73, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-hydroxy-2-methylpropan-2-yl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;3-methylbutan-1-amine is sourced from PubChem (CID 178061944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).