[(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

C₅₃H₈₆N₁₀O₆ — CID 156690294

About [(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

[(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (PubChem CID 156690294) has the molecular formula C₅₃H₈₆N₁₀O₆ and a molecular weight of 959.33 g/mol. Its IUPAC name is [(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

Molecular Properties

• Compound Name: [(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
• PubChem CID: 156690294
• Molecular Formula: C₅₃H₈₆N₁₀O₆
• Molecular Weight: 959.33 g/mol
• Exact Mass: 958.67
• IUPAC Name: [(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
• SMILES: CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(C)cn1)C(=O)O[C@@H](C(C)(C)C)C(C)(C)OC(=O)[C@@H](N)CCN(CCCCc1ccc2c(n1)NCCC2)C[C@@H](C)OC
• InChI: InChI=1S/C53H86N10O6/c1-37-33-57-51(58-34-37)61-45(26-32-63(36-39(3)67-10)30-14-12-20-43-24-22-41-18-16-28-56-47(41)60-43)49(65)68-50(52(4,5)6)53(7,8)69-48(64)44(54)25-31-62(35-38(2)66-9)29-13-11-19-42-23-21-40-17-15-27-55-46(40)59-42/h21-24,33-34,38-39,44-45,50H,11-20,25-32,35-36,54H2,1-10H3,(H,55,59)(H,56,60)(H,57,58,61)/t38-,39-,44+,45+,50+/m1/s1
• InChIKey: SMTQOARBZIZIFX-KCPZDFKTSA-N
• XLogP: 7.18
• TPSA: 191.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.33
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The IUPAC name of [(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (CID 156690294) is [(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

What is the SMILES notation for [(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The canonical SMILES for [(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(C)cn1)C(=O)O[C@@H](C(C)(C)C)C(C)(C)OC(=O)[C@@H](N)CCN(CCCCc1ccc2c(n1)NCCC2)C[C@@H](C)OC.

What is the InChIKey of [(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The InChIKey is SMTQOARBZIZIFX-KCPZDFKTSA-N. The full InChI is InChI=1S/C53H86N10O6/c1-37-33-57-51(58-34-37)61-45(26-32-63(36-39(3)67-10)30-14-12-20-43-24-22-41-18-16-28-56-47(41)60-43)49(65)68-50(52(4,5)6)53(7,8)69-48(64)44(54)25-31-62(35-38(2)66-9)29-13-11-19-42-23-21-40-17-15-27-55-46(40)59-42/h21-24,33-34,38-39,44-45,50H,11-20,25-32,35-36,54H2,1-10H3,(H,55,59)(H,56,60)(H,57,58,61)/t38-,39-,44+,45+,50+/m1/s1.

What are the key properties of [(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

[(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate has a molecular weight of 959.33 g/mol, XLogP of 7.18, 29 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2,4,4-trimethylpentan-2-yl] (2S)-2-amino-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is sourced from PubChem (CID 156690294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156690294 — identifiers, structure, computed properties (public domain)

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