[5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid

C40H49N5O9 — CID 123594282

About [5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid

[5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid (PubChem CID 123594282) has the molecular formula C40H49N5O9 and a molecular weight of 743.86 g/mol. Its IUPAC name is [5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid
• PubChem CID: 123594282
• Molecular Formula: C40H49N5O9
• Molecular Weight: 743.86 g/mol
• Exact Mass: 743.35
• IUPAC Name: [5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid
• SMILES: COC(=O)CC(NC(=O)C(COCCOCCOCCN)NC(=O)CCCCN(C(=O)O)c1ccccn1)c1ccc(-c2cccc3ccccc23)cc1
• InChI: InChI=1S/C40H49N5O9/c1-51-38(47)27-34(31-17-15-30(16-18-31)33-12-8-10-29-9-2-3-11-32(29)33)44-39(48)35(28-54-26-25-53-24-23-52-22-19-41)43-37(46)14-5-7-21-45(40(49)50)36-13-4-6-20-42-36/h2-4,6,8-13,15-18,20,34-35H,5,7,14,19,21-28,41H2,1H3,(H,43,46)(H,44,48)(H,49,50)
• InChIKey: JLPZJTLYPXKIKS-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 191.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.86
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid?

The IUPAC name of [5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid (CID 123594282) is [5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid.

What is the SMILES notation for [5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid?

The canonical SMILES for [5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid is COC(=O)CC(NC(=O)C(COCCOCCOCCN)NC(=O)CCCCN(C(=O)O)c1ccccn1)c1ccc(-c2cccc3ccccc23)cc1.

What is the InChIKey of [5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid?

The InChIKey is JLPZJTLYPXKIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O9/c1-51-38(47)27-34(31-17-15-30(16-18-31)33-12-8-10-29-9-2-3-11-32(29)33)44-39(48)35(28-54-26-25-53-24-23-52-22-19-41)43-37(46)14-5-7-21-45(40(49)50)36-13-4-6-20-42-36/h2-4,6,8-13,15-18,20,34-35H,5,7,14,19,21-28,41H2,1H3,(H,43,46)(H,44,48)(H,49,50).

What are the key properties of [5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid?

[5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid has a molecular weight of 743.86 g/mol, XLogP of 4.47, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid is sourced from PubChem (CID 123594282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).