tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate

C38H69N13O6 — CID 166068916

About tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate

tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (PubChem CID 166068916) has the molecular formula C38H69N13O6 and a molecular weight of 804.05 g/mol. Its IUPAC name is tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
• PubChem CID: 166068916
• Molecular Formula: C38H69N13O6
• Molecular Weight: 804.05 g/mol
• Exact Mass: 803.55
• IUPAC Name: tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCC(=O)NC(CCC(=O)NCCCCN=[N+]=[N-])(CCC(=O)NCCCCN=[N+]=[N-])CCC(=O)NCCCCN=[N+]=[N-]
• InChI: InChI=1S/C38H69N13O6/c1-37(2,3)57-36(56)19-11-9-7-5-4-6-8-10-18-35(55)48-38(23-20-32(52)42-26-12-15-29-45-49-39,24-21-33(53)43-27-13-16-30-46-50-40)25-22-34(54)44-28-14-17-31-47-51-41/h4-31H2,1-3H3,(H,42,52)(H,43,53)(H,44,54)(H,48,55)
• InChIKey: CXWDOCGXKDAJAK-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 288.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.05
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	4
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 tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The IUPAC name of tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate (CID 166068916) is tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate.

What is the SMILES notation for tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The canonical SMILES for tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is CC(C)(C)OC(=O)CCCCCCCCCCC(=O)NC(CCC(=O)NCCCCN=[N+]=[N-])(CCC(=O)NCCCCN=[N+]=[N-])CCC(=O)NCCCCN=[N+]=[N-].

What is the InChIKey of tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

The InChIKey is CXWDOCGXKDAJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H69N13O6/c1-37(2,3)57-36(56)19-11-9-7-5-4-6-8-10-18-35(55)48-38(23-20-32(52)42-26-12-15-29-45-49-39,24-21-33(53)43-27-13-16-30-46-50-40)25-22-34(54)44-28-14-17-31-47-51-41/h4-31H2,1-3H3,(H,42,52)(H,43,53)(H,44,54)(H,48,55).

What are the key properties of tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate?

tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate has a molecular weight of 804.05 g/mol, XLogP of 8.04, 36 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 166068916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).