2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate

C34H47FN6O3 — CID 139481539

About 2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate

2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate (PubChem CID 139481539) has the molecular formula C34H47FN6O3 and a molecular weight of 606.79 g/mol. Its IUPAC name is 2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate
• PubChem CID: 139481539
• Molecular Formula: C34H47FN6O3
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.37
• IUPAC Name: 2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate
• SMILES: COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-c2ccncc2)ccn1)C(=O)OCC(C)C
• InChI: InChI=1S/C34H47FN6O3/c1-25(2)23-44-34(42)31(40-32-21-28(13-18-37-32)26-11-16-36-17-12-26)14-20-41(22-29(35)24-43-3)19-5-4-8-30-10-9-27-7-6-15-38-33(27)39-30/h9-13,16-18,21,25,29,31H,4-8,14-15,19-20,22-24H2,1-3H3,(H,37,40)(H,38,39)/t29-,31-/m0/s1
• InChIKey: CFYNCXUORQVXJW-SMCANUKXSA-N
• XLogP: 5.58
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
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 2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate?

The IUPAC name of 2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate (CID 139481539) is 2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate.

What is the SMILES notation for 2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate?

The canonical SMILES for 2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate is COC[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-c2ccncc2)ccn1)C(=O)OCC(C)C.

What is the InChIKey of 2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate?

The InChIKey is CFYNCXUORQVXJW-SMCANUKXSA-N. The full InChI is InChI=1S/C34H47FN6O3/c1-25(2)23-44-34(42)31(40-32-21-28(13-18-37-32)26-11-16-36-17-12-26)14-20-41(22-29(35)24-43-3)19-5-4-8-30-10-9-27-7-6-15-38-33(27)39-30/h9-13,16-18,21,25,29,31H,4-8,14-15,19-20,22-24H2,1-3H3,(H,37,40)(H,38,39)/t29-,31-/m0/s1.

What are the key properties of 2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate?

2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate has a molecular weight of 606.79 g/mol, XLogP of 5.58, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-pyridin-4-yl-2-pyridinyl)amino]butanoate is sourced from PubChem (CID 139481539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).