benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate

C24H36N6O8 — CID 146789670

About benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate

benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate (PubChem CID 146789670) has the molecular formula C24H36N6O8 and a molecular weight of 536.59 g/mol. Its IUPAC name is benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate
• PubChem CID: 146789670
• Molecular Formula: C24H36N6O8
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.26
• IUPAC Name: benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate
• SMILES: [N-]=[N+]=NCCOCCOCCOCCNC(=O)CCC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H36N6O8/c25-22(32)8-6-20(29-24(34)38-18-19-4-2-1-3-5-19)21(31)7-9-23(33)27-10-12-35-14-16-37-17-15-36-13-11-28-30-26/h1-5,20H,6-18H2,(H2,25,32)(H,27,33)(H,29,34)/t20-/m0/s1
• InChIKey: RVOIVNTXVXAUEH-FQEVSTJZSA-N
• XLogP: 1.37
• TPSA: 204.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate?

The IUPAC name of benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate (CID 146789670) is benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate.

What is the SMILES notation for benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate?

The canonical SMILES for benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate is [N-]=[N+]=NCCOCCOCCOCCNC(=O)CCC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate?

The InChIKey is RVOIVNTXVXAUEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H36N6O8/c25-22(32)8-6-20(29-24(34)38-18-19-4-2-1-3-5-19)21(31)7-9-23(33)27-10-12-35-14-16-37-17-15-36-13-11-28-30-26/h1-5,20H,6-18H2,(H2,25,32)(H,27,33)(H,29,34)/t20-/m0/s1.

What are the key properties of benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate?

benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate has a molecular weight of 536.59 g/mol, XLogP of 1.37, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate is sourced from PubChem (CID 146789670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).