(2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide

C22H41N11O8 — CID 177101607

About (2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide

(2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide (PubChem CID 177101607) has the molecular formula C22H41N11O8 and a molecular weight of 587.64 g/mol. Its IUPAC name is (2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide
• PubChem CID: 177101607
• Molecular Formula: C22H41N11O8
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.31
• IUPAC Name: (2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide
• SMILES: [N-]=[N+]=NCCOCCNC(=O)[C@H](CCCCNC(=O)COCCN=[N+]=[N-])NC(=O)COCCNC(=O)COCCN
• InChI: InChI=1S/C22H41N11O8/c23-4-10-39-15-20(35)27-6-12-40-17-21(36)31-18(22(37)28-7-11-38-13-8-29-32-24)3-1-2-5-26-19(34)16-41-14-9-30-33-25/h18H,1-17,23H2,(H,26,34)(H,27,35)(H,28,37)(H,31,36)/t18-/m0/s1
• InChIKey: ZQEQVYREMDMQBS-SFHVURJKSA-N
• XLogP: -1.36
• TPSA: 276.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide?

The IUPAC name of (2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide (CID 177101607) is (2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide.

What is the SMILES notation for (2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide?

The canonical SMILES for (2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide is [N-]=[N+]=NCCOCCNC(=O)[C@H](CCCCNC(=O)COCCN=[N+]=[N-])NC(=O)COCCNC(=O)COCCN.

What is the InChIKey of (2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide?

The InChIKey is ZQEQVYREMDMQBS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H41N11O8/c23-4-10-39-15-20(35)27-6-12-40-17-21(36)31-18(22(37)28-7-11-38-13-8-29-32-24)3-1-2-5-26-19(34)16-41-14-9-30-33-25/h18H,1-17,23H2,(H,26,34)(H,27,35)(H,28,37)(H,31,36)/t18-/m0/s1.

What are the key properties of (2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide?

(2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide has a molecular weight of 587.64 g/mol, XLogP of -1.36, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide is sourced from PubChem (CID 177101607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).