N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide

C29H50N6O8 — CID 70919918

About N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide

N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide (PubChem CID 70919918) has the molecular formula C29H50N6O8 and a molecular weight of 610.75 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide.

Molecular Properties

• Compound Name: N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
• PubChem CID: 70919918
• Molecular Formula: C29H50N6O8
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.37
• IUPAC Name: N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
• SMILES: CCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC)C(N)=O)cc1
• InChI: InChI=1S/C29H50N6O8/c1-3-11-32-24-9-7-23(8-10-24)29(39)34-12-5-4-6-25(28(30)38)35-27(37)22-43-20-18-41-16-14-33-26(36)21-42-19-17-40-15-13-31-2/h7-10,25,31-32H,3-6,11-22H2,1-2H3,(H2,30,38)(H,33,36)(H,34,39)(H,35,37)/t25-/m0/s1
• InChIKey: FOISQXCRTFNTDA-VWLOTQADSA-N
• XLogP: -0.22
• TPSA: 191.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	6
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 N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide?

The IUPAC name of N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide (CID 70919918) is N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide.

What is the SMILES notation for N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide?

The canonical SMILES for N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide is CCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC)C(N)=O)cc1.

What is the InChIKey of N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide?

The InChIKey is FOISQXCRTFNTDA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H50N6O8/c1-3-11-32-24-9-7-23(8-10-24)29(39)34-12-5-4-6-25(28(30)38)35-27(37)22-43-20-18-41-16-14-33-26(36)21-42-19-17-40-15-13-31-2/h7-10,25,31-32H,3-6,11-22H2,1-2H3,(H2,30,38)(H,33,36)(H,34,39)(H,35,37)/t25-/m0/s1.

What are the key properties of N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide?

N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide has a molecular weight of 610.75 g/mol, XLogP of -0.22, 27 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide is sourced from PubChem (CID 70919918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).