18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid

C45H81N7O15 — CID 89367813

About 18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid

18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid (PubChem CID 89367813) has the molecular formula C45H81N7O15 and a molecular weight of 960.18 g/mol. Its IUPAC name is 18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
• PubChem CID: 89367813
• Molecular Formula: C45H81N7O15
• Molecular Weight: 960.18 g/mol
• Exact Mass: 959.58
• IUPAC Name: 18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
• SMILES: CN[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(N)=O
• InChI: InChI=1S/C45H81N7O15/c1-47-36(30-40(57)58)45(65)51-35(21-17-19-26-52(31-41(59)60)32-42(61)62)44(64)50-34(43(46)63)20-16-18-24-48-38(54)33-67-29-28-66-27-25-49-37(53)22-14-12-10-8-6-4-2-3-5-7-9-11-13-15-23-39(55)56/h34-36,47H,2-33H2,1H3,(H2,46,63)(H,48,54)(H,49,53)(H,50,64)(H,51,65)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t34-,35-,36-/m0/s1
• InChIKey: MACCSQFYDFDYTD-KVBYWJEESA-N
• XLogP: 1.91
• TPSA: 342.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 47
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.18
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid (CID 89367813) is 18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid is CN[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(N)=O.

What is the InChIKey of 18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

The InChIKey is MACCSQFYDFDYTD-KVBYWJEESA-N. The full InChI is InChI=1S/C45H81N7O15/c1-47-36(30-40(57)58)45(65)51-35(21-17-19-26-52(31-41(59)60)32-42(61)62)44(64)50-34(43(46)63)20-16-18-24-48-38(54)33-67-29-28-66-27-25-49-37(53)22-14-12-10-8-6-4-2-3-5-7-9-11-13-15-23-39(55)56/h34-36,47H,2-33H2,1H3,(H2,46,63)(H,48,54)(H,49,53)(H,50,64)(H,51,65)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/t34-,35-,36-/m0/s1.

What are the key properties of 18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid has a molecular weight of 960.18 g/mol, XLogP of 1.91, 47 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-carboxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid is sourced from PubChem (CID 89367813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).