methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate

C29H42N4O5 — CID 151277281

About methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 151277281) has the molecular formula C29H42N4O5 and a molecular weight of 526.68 g/mol. Its IUPAC name is methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate
• PubChem CID: 151277281
• Molecular Formula: C29H42N4O5
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.32
• IUPAC Name: methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate
• SMILES: CCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C29H42N4O5/c1-3-37-21-20-33(18-8-7-13-25-15-14-24-12-9-17-30-27(24)31-25)19-16-26(28(34)36-2)32-29(35)38-22-23-10-5-4-6-11-23/h4-6,10-11,14-15,26H,3,7-9,12-13,16-22H2,1-2H3,(H,30,31)(H,32,35)/t26-/m0/s1
• InChIKey: NXPSFVOPFYJRDI-SANMLTNESA-N
• XLogP: 3.96
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
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 methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate?

The IUPAC name of methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate (CID 151277281) is methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate.

What is the SMILES notation for methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate?

The canonical SMILES for methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate is CCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC.

What is the InChIKey of methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate?

The InChIKey is NXPSFVOPFYJRDI-SANMLTNESA-N. The full InChI is InChI=1S/C29H42N4O5/c1-3-37-21-20-33(18-8-7-13-25-15-14-24-12-9-17-30-27(24)31-25)19-16-26(28(34)36-2)32-29(35)38-22-23-10-5-4-6-11-23/h4-6,10-11,14-15,26H,3,7-9,12-13,16-22H2,1-2H3,(H,30,31)(H,32,35)/t26-/m0/s1.

What are the key properties of methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate?

methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 526.68 g/mol, XLogP of 3.96, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 151277281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).