18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C40H75N5O12 — CID 86674620

About 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 86674620) has the molecular formula C40H75N5O12 and a molecular weight of 818.06 g/mol. Its IUPAC name is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 86674620
• Molecular Formula: C40H75N5O12
• Molecular Weight: 818.06 g/mol
• Exact Mass: 817.54
• IUPAC Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: NCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C40H75N5O12/c41-22-16-13-17-23-42-37(48)32-56-30-29-55-27-25-44-38(49)33-57-31-28-54-26-24-43-35(46)21-20-34(40(52)53)45-36(47)18-14-11-9-7-5-3-1-2-4-6-8-10-12-15-19-39(50)51/h34H,1-33,41H2,(H,42,48)(H,43,46)(H,44,49)(H,45,47)(H,50,51)(H,52,53)/t34-/m0/s1
• InChIKey: YLXOZZYIEPNANX-UMSFTDKQSA-N
• XLogP: 3.21
• TPSA: 253.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.06
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 86674620) is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is NCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is YLXOZZYIEPNANX-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H75N5O12/c41-22-16-13-17-23-42-37(48)32-56-30-29-55-27-25-44-38(49)33-57-31-28-54-26-24-43-35(46)21-20-34(40(52)53)45-36(47)18-14-11-9-7-5-3-1-2-4-6-8-10-12-15-19-39(50)51/h34H,1-33,41H2,(H,42,48)(H,43,46)(H,44,49)(H,45,47)(H,50,51)(H,52,53)/t34-/m0/s1.

What are the key properties of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 818.06 g/mol, XLogP of 3.21, 43 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 86674620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).