tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate

C44H81N3O14 — CID 168721498

About tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate

tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate (PubChem CID 168721498) has the molecular formula C44H81N3O14 and a molecular weight of 876.14 g/mol. Its IUPAC name is tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate.

Molecular Properties

• Compound Name: tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate
• PubChem CID: 168721498
• Molecular Formula: C44H81N3O14
• Molecular Weight: 876.14 g/mol
• Exact Mass: 875.57
• IUPAC Name: tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate
• SMILES: COC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCOCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H81N3O14/c1-43(2,3)60-40(51)21-17-13-9-11-15-19-27-55-26-18-14-10-8-12-16-20-38(49)47-36(42(53)61-44(4,5)6)22-23-37(48)45-24-28-56-30-32-58-34-39(50)46-25-29-57-31-33-59-35-41(52)54-7/h36H,8-35H2,1-7H3,(H,45,48)(H,46,50)(H,47,49)/t36-/m0/s1
• InChIKey: GFXUDXNCIREBFL-BHVANESWSA-N
• XLogP: 4.88
• TPSA: 212.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.14
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate?

The IUPAC name of tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate (CID 168721498) is tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate.

What is the SMILES notation for tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate?

The canonical SMILES for tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate is COC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCOCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate?

The InChIKey is GFXUDXNCIREBFL-BHVANESWSA-N. The full InChI is InChI=1S/C44H81N3O14/c1-43(2,3)60-40(51)21-17-13-9-11-15-19-27-55-26-18-14-10-8-12-16-20-38(49)47-36(42(53)61-44(4,5)6)22-23-37(48)45-24-28-56-30-32-58-34-39(50)46-25-29-57-31-33-59-35-41(52)54-7/h36H,8-35H2,1-7H3,(H,45,48)(H,46,50)(H,47,49)/t36-/m0/s1.

What are the key properties of tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate?

tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate has a molecular weight of 876.14 g/mol, XLogP of 4.88, 39 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate is sourced from PubChem (CID 168721498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).