18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid

C46H82N6O17 — CID 89367851

About 18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid

18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid (PubChem CID 89367851) has the molecular formula C46H82N6O17 and a molecular weight of 991.19 g/mol. Its IUPAC name is 18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
• PubChem CID: 89367851
• Molecular Formula: C46H82N6O17
• Molecular Weight: 991.19 g/mol
• Exact Mass: 990.57
• IUPAC Name: 18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
• SMILES: C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C46H82N6O17/c1-34(21-22-40(58)59)43(64)49-35(18-16-17-25-52(30-41(60)61)31-42(62)63)45(66)51-37(33-54)46(67)50-36(32-53)44(65)48-24-27-69-29-28-68-26-23-47-38(55)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-39(56)57/h34-37,53-54H,2-33H2,1H3,(H,47,55)(H,48,65)(H,49,64)(H,50,67)(H,51,66)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t34-,35-,36-,37-/m0/s1
• InChIKey: ZRFDNUSNIBMXNR-BQYLNSIHSA-N
• XLogP: 1.16
• TPSA: 356.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 47
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.19
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid (CID 89367851) is 18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid is C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

The InChIKey is ZRFDNUSNIBMXNR-BQYLNSIHSA-N. The full InChI is InChI=1S/C46H82N6O17/c1-34(21-22-40(58)59)43(64)49-35(18-16-17-25-52(30-41(60)61)31-42(62)63)45(66)51-37(33-54)46(67)50-36(32-53)44(65)48-24-27-69-29-28-68-26-23-47-38(55)19-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20-39(56)57/h34-37,53-54H,2-33H2,1H3,(H,47,55)(H,48,65)(H,49,64)(H,50,67)(H,51,66)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/t34-,35-,36-,37-/m0/s1.

What are the key properties of 18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid has a molecular weight of 991.19 g/mol, XLogP of 1.16, 47 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid is sourced from PubChem (CID 89367851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).