6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate

C43H81N3O8 — CID 178056670

About 6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate

6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate (PubChem CID 178056670) has the molecular formula C43H81N3O8 and a molecular weight of 768.13 g/mol. Its IUPAC name is 6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate.

Molecular Properties

• Compound Name: 6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate
• PubChem CID: 178056670
• Molecular Formula: C43H81N3O8
• Molecular Weight: 768.13 g/mol
• Exact Mass: 767.60
• IUPAC Name: 6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate
• SMILES: CCCCCCC(CCCC)C(=O)OCCCCCCNC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)CCCOC(=O)C(CCCC)CCCCCC
• InChI: InChI=1S/C43H81N3O8/c1-8-12-16-20-27-35(25-14-10-3)40(49)52-33-23-19-18-22-31-44-39(48)37(30-32-45-42(51)54-43(5,6)7)46-38(47)29-24-34-53-41(50)36(26-15-11-4)28-21-17-13-9-2/h35-37H,8-34H2,1-7H3,(H,44,48)(H,45,51)(H,46,47)/t35?,36?,37-/m0/s1
• InChIKey: MCZAVAYDHWQUIW-FTKNPOSFSA-N
• XLogP: 9.48
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.13
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate?

The IUPAC name of 6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate (CID 178056670) is 6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate.

What is the SMILES notation for 6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate?

The canonical SMILES for 6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OCCCCCCNC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)CCCOC(=O)C(CCCC)CCCCCC.

What is the InChIKey of 6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate?

The InChIKey is MCZAVAYDHWQUIW-FTKNPOSFSA-N. The full InChI is InChI=1S/C43H81N3O8/c1-8-12-16-20-27-35(25-14-10-3)40(49)52-33-23-19-18-22-31-44-39(48)37(30-32-45-42(51)54-43(5,6)7)46-38(47)29-24-34-53-41(50)36(26-15-11-4)28-21-17-13-9-2/h35-37H,8-34H2,1-7H3,(H,44,48)(H,45,51)(H,46,47)/t35?,36?,37-/m0/s1.

What are the key properties of 6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate?

6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate has a molecular weight of 768.13 g/mol, XLogP of 9.48, 34 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-2-[4-(2-butyloctanoyloxy)butanoylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexyl 2-butyloctanoate is sourced from PubChem (CID 178056670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).