4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid

C28H36N8O3 — CID 175080541

About 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid

4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid (PubChem CID 175080541) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
• PubChem CID: 175080541
• Molecular Formula: C28H36N8O3
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.29
• IUPAC Name: 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
• SMILES: CC(=O)NCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cncc(-c2ccncc2)n1)C(=O)O
• InChI: InChI=1S/C28H36N8O3/c1-20(37)32-19-36(15-3-2-6-23-8-7-22-5-4-12-31-27(22)33-23)16-11-24(28(38)39)34-26-18-30-17-25(35-26)21-9-13-29-14-10-21/h7-10,13-14,17-18,24H,2-6,11-12,15-16,19H2,1H3,(H,31,33)(H,32,37)(H,34,35)(H,38,39)
• InChIKey: MBMAJRXXRLQFCS-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 145.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

The IUPAC name of 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid (CID 175080541) is 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid.

What is the SMILES notation for 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

The canonical SMILES for 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid is CC(=O)NCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cncc(-c2ccncc2)n1)C(=O)O.

What is the InChIKey of 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

The InChIKey is MBMAJRXXRLQFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-20(37)32-19-36(15-3-2-6-23-8-7-22-5-4-12-31-27(22)33-23)16-11-24(28(38)39)34-26-18-30-17-25(35-26)21-9-13-29-14-10-21/h7-10,13-14,17-18,24H,2-6,11-12,15-16,19H2,1H3,(H,31,33)(H,32,37)(H,34,35)(H,38,39).

What are the key properties of 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?

4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid has a molecular weight of 532.65 g/mol, XLogP of 2.97, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 175080541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).