2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid

C44H81N5O15 — CID 88944693

About 2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid

2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid (PubChem CID 88944693) has the molecular formula C44H81N5O15 and a molecular weight of 920.15 g/mol. Its IUPAC name is 2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
• PubChem CID: 88944693
• Molecular Formula: C44H81N5O15
• Molecular Weight: 920.15 g/mol
• Exact Mass: 919.57
• IUPAC Name: 2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
• SMILES: CCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(O)O)C(=O)O
• InChI: InChI=1S/C44H81N5O15/c1-2-3-18-23-45-40(53)33-63-30-29-62-27-25-47-41(54)34-64-31-28-61-26-24-46-37(50)22-21-35(43(57)58)48-38(51)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-39(52)49-36(44(59)60)32-42(55)56/h35-36,44,59-60H,2-34H2,1H3,(H,45,53)(H,46,50)(H,47,54)(H,48,51)(H,49,52)(H,55,56)(H,57,58)
• InChIKey: LPDPXJOUDKLVTF-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 297.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 46
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.15
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?

The IUPAC name of 2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid (CID 88944693) is 2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid.

What is the SMILES notation for 2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?

The canonical SMILES for 2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid is CCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(O)O)C(=O)O.

What is the InChIKey of 2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?

The InChIKey is LPDPXJOUDKLVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81N5O15/c1-2-3-18-23-45-40(53)33-63-30-29-62-27-25-47-41(54)34-64-31-28-61-26-24-46-37(50)22-21-35(43(57)58)48-38(51)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-39(52)49-36(44(59)60)32-42(55)56/h35-36,44,59-60H,2-34H2,1H3,(H,45,53)(H,46,50)(H,47,54)(H,48,51)(H,49,52)(H,55,56)(H,57,58).

What are the key properties of 2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid?

2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid has a molecular weight of 920.15 g/mol, XLogP of 2.45, 46 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[18-[(3-carboxy-1,1-dihydroxypropan-2-yl)amino]-18-oxooctadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid is sourced from PubChem (CID 88944693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).