benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate

C38H63N3O10 — CID 142489206

About benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate

benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate (PubChem CID 142489206) has the molecular formula C38H63N3O10 and a molecular weight of 721.93 g/mol. Its IUPAC name is benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate.

Molecular Properties

• Compound Name: benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate
• PubChem CID: 142489206
• Molecular Formula: C38H63N3O10
• Molecular Weight: 721.93 g/mol
• Exact Mass: 721.45
• IUPAC Name: benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate
• SMILES: O=C(CCCCOCC1OCCC(O)C1O)NCCCNC(=O)CCOCCNC(=O)CCCCCCCCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C38H63N3O10/c42-32-20-27-50-33(38(32)47)30-49-25-13-12-18-34(43)39-22-14-23-40-36(45)21-26-48-28-24-41-35(44)17-10-5-3-1-2-4-6-11-19-37(46)51-29-31-15-8-7-9-16-31/h7-9,15-16,32-33,38,42,47H,1-6,10-14,17-30H2,(H,39,43)(H,40,45)(H,41,44)
• InChIKey: KRQQFVJFEGALPD-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 181.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.93
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate?

The IUPAC name of benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate (CID 142489206) is benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate.

What is the SMILES notation for benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate?

The canonical SMILES for benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate is O=C(CCCCOCC1OCCC(O)C1O)NCCCNC(=O)CCOCCNC(=O)CCCCCCCCCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate?

The InChIKey is KRQQFVJFEGALPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63N3O10/c42-32-20-27-50-33(38(32)47)30-49-25-13-12-18-34(43)39-22-14-23-40-36(45)21-26-48-28-24-41-35(44)17-10-5-3-1-2-4-6-11-19-37(46)51-29-31-15-8-7-9-16-31/h7-9,15-16,32-33,38,42,47H,1-6,10-14,17-30H2,(H,39,43)(H,40,45)(H,41,44).

What are the key properties of benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate?

benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate has a molecular weight of 721.93 g/mol, XLogP of 3.47, 30 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 12-[2-[3-[3-[5-[(3,4-dihydroxyoxan-2-yl)methoxy]pentanoylamino]propylamino]-3-oxopropoxy]ethylamino]-12-oxododecanoate is sourced from PubChem (CID 142489206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).