(2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid

C34H40N6O3 — CID 139464186

About (2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid

(2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139464186) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is (2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
• PubChem CID: 139464186
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: (2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccc1)Nc1cc(-c2ccccc2)ncn1
• InChI: InChI=1S/C34H40N6O3/c41-34(42)30(39-32-24-31(36-25-37-32)26-10-3-1-4-11-26)18-21-40(22-23-43-29-14-5-2-6-15-29)20-8-7-13-28-17-16-27-12-9-19-35-33(27)38-28/h1-6,10-11,14-17,24-25,30H,7-9,12-13,18-23H2,(H,35,38)(H,41,42)(H,36,37,39)/t30-/m0/s1
• InChIKey: XGFDNCINTPJMBL-PMERELPUSA-N
• XLogP: 5.56
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid?

The IUPAC name of (2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid (CID 139464186) is (2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid.

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

The canonical SMILES for (2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1ccccc1)Nc1cc(-c2ccccc2)ncn1.

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

The InChIKey is XGFDNCINTPJMBL-PMERELPUSA-N. The full InChI is InChI=1S/C34H40N6O3/c41-34(42)30(39-32-24-31(36-25-37-32)26-10-3-1-4-11-26)18-21-40(22-23-43-29-14-5-2-6-15-29)20-8-7-13-28-17-16-27-12-9-19-35-33(27)38-28/h1-6,10-11,14-17,24-25,30H,7-9,12-13,18-23H2,(H,35,38)(H,41,42)(H,36,37,39)/t30-/m0/s1.

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

(2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 580.73 g/mol, XLogP of 5.56, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139464186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).