(2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

C27H36N6O4 — CID 139463628

About (2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

(2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 139463628) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• PubChem CID: 139463628
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: (2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(O)CO)Nc1ncnc2ccccc12
• InChI: InChI=1S/C27H36N6O4/c34-17-21(35)16-33(14-4-3-7-20-11-10-19-6-5-13-28-25(19)31-20)15-12-24(27(36)37)32-26-22-8-1-2-9-23(22)29-18-30-26/h1-2,8-11,18,21,24,34-35H,3-7,12-17H2,(H,28,31)(H,36,37)(H,29,30,32)/t21?,24-/m0/s1
• InChIKey: KYCUYDSHACZBSC-FHZUCYEKSA-N
• XLogP: 2.32
• TPSA: 143.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.32
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 (2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?

The IUPAC name of (2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (CID 139463628) is (2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

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

The canonical SMILES for (2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CC(O)CO)Nc1ncnc2ccccc12.

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

The InChIKey is KYCUYDSHACZBSC-FHZUCYEKSA-N. The full InChI is InChI=1S/C27H36N6O4/c34-17-21(35)16-33(14-4-3-7-20-11-10-19-6-5-13-28-25(19)31-20)15-12-24(27(36)37)32-26-22-8-1-2-9-23(22)29-18-30-26/h1-2,8-11,18,21,24,34-35H,3-7,12-17H2,(H,28,31)(H,36,37)(H,29,30,32)/t21?,24-/m0/s1.

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

(2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 508.62 g/mol, XLogP of 2.32, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 139463628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).