ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate

C32H46N4O5 — CID 15521928

About ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate

ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate (PubChem CID 15521928) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate
• PubChem CID: 15521928
• Molecular Formula: C32H46N4O5
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.35
• IUPAC Name: ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate
• SMILES: CCOC(=O)C[C@H](NCCCN(CCCc1ccc2c(n1)NCCC2)C(=O)OC(C)(C)C)c1ccc2c(c1)OCC2
• InChI: InChI=1S/C32H46N4O5/c1-5-39-29(37)22-27(25-12-11-23-15-20-40-28(23)21-25)33-17-8-19-36(31(38)41-32(2,3)4)18-7-10-26-14-13-24-9-6-16-34-30(24)35-26/h11-14,21,27,33H,5-10,15-20,22H2,1-4H3,(H,34,35)/t27-/m0/s1
• InChIKey: AYRCIPWBOIRKLB-MHZLTWQESA-N
• XLogP: 5.22
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	5.22
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 ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate?

The IUPAC name of ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate (CID 15521928) is ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate.

What is the SMILES notation for ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate?

The canonical SMILES for ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate is CCOC(=O)C[C@H](NCCCN(CCCc1ccc2c(n1)NCCC2)C(=O)OC(C)(C)C)c1ccc2c(c1)OCC2.

What is the InChIKey of ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate?

The InChIKey is AYRCIPWBOIRKLB-MHZLTWQESA-N. The full InChI is InChI=1S/C32H46N4O5/c1-5-39-29(37)22-27(25-12-11-23-15-20-40-28(23)21-25)33-17-8-19-36(31(38)41-32(2,3)4)18-7-10-26-14-13-24-9-6-16-34-30(24)35-26/h11-14,21,27,33H,5-10,15-20,22H2,1-4H3,(H,34,35)/t27-/m0/s1.

What are the key properties of ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate?

ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate has a molecular weight of 566.74 g/mol, XLogP of 5.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate is sourced from PubChem (CID 15521928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).