(2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid

C30H40N8O3 — CID 139463508

About (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid

(2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139463508) has the molecular formula C30H40N8O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid
• PubChem CID: 139463508
• Molecular Formula: C30H40N8O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.32
• IUPAC Name: (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid
• SMILES: CC(=O)NCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(C)nc(-c2ccncc2)n1)C(=O)O
• InChI: InChI=1S/C30H40N8O3/c1-21-20-27(37-29(34-21)24-10-14-31-15-11-24)36-26(30(40)41)12-18-38(19-16-32-22(2)39)17-4-3-7-25-9-8-23-6-5-13-33-28(23)35-25/h8-11,14-15,20,26H,3-7,12-13,16-19H2,1-2H3,(H,32,39)(H,33,35)(H,40,41)(H,34,36,37)/t26-/m0/s1
• InChIKey: GLACFBZATKRQSF-SANMLTNESA-N
• XLogP: 3.32
• TPSA: 145.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
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-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid?

The IUPAC name of (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid (CID 139463508) is (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid.

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

The canonical SMILES for (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid is CC(=O)NCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(C)nc(-c2ccncc2)n1)C(=O)O.

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

The InChIKey is GLACFBZATKRQSF-SANMLTNESA-N. The full InChI is InChI=1S/C30H40N8O3/c1-21-20-27(37-29(34-21)24-10-14-31-15-11-24)36-26(30(40)41)12-18-38(19-16-32-22(2)39)17-4-3-7-25-9-8-23-6-5-13-33-28(23)35-25/h8-11,14-15,20,26H,3-7,12-13,16-19H2,1-2H3,(H,32,39)(H,33,35)(H,40,41)(H,34,36,37)/t26-/m0/s1.

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

(2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 560.70 g/mol, XLogP of 3.32, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139463508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).