17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid

C44H81N7O16 — CID 89367872

About 17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid

17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid (PubChem CID 89367872) has the molecular formula C44H81N7O16 and a molecular weight of 964.16 g/mol. Its IUPAC name is 17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid.

Molecular Properties

• Compound Name: 17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid
• PubChem CID: 89367872
• Molecular Formula: C44H81N7O16
• Molecular Weight: 964.16 g/mol
• Exact Mass: 963.57
• IUPAC Name: 17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid
• SMILES: CN[C@@H](CO)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)NCCCOCCOCCNC(=O)CCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C44H81N7O16/c1-45-34(30-52)43(64)48-33(18-15-16-23-51(28-39(58)59)29-40(60)61)42(63)50-36(32-54)44(65)49-35(31-53)41(62)47-21-17-24-66-26-27-67-25-22-46-37(55)19-13-11-9-7-5-3-2-4-6-8-10-12-14-20-38(56)57/h33-36,45,52-54H,2-32H2,1H3,(H,46,55)(H,47,62)(H,48,64)(H,49,65)(H,50,63)(H,56,57)(H,58,59)(H,60,61)/t33-,34-,35-,36-/m0/s1
• InChIKey: QHPBUDUZZBKNOL-ZYADHFCISA-N
• XLogP: -0.76
• TPSA: 351.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 46
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.16
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid?

The IUPAC name of 17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid (CID 89367872) is 17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid.

What is the SMILES notation for 17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid?

The canonical SMILES for 17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid is CN[C@@H](CO)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)NCCCOCCOCCNC(=O)CCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid?

The InChIKey is QHPBUDUZZBKNOL-ZYADHFCISA-N. The full InChI is InChI=1S/C44H81N7O16/c1-45-34(30-52)43(64)48-33(18-15-16-23-51(28-39(58)59)29-40(60)61)42(63)50-36(32-54)44(65)49-35(31-53)41(62)47-21-17-24-66-26-27-67-25-22-46-37(55)19-13-11-9-7-5-3-2-4-6-8-10-12-14-20-38(56)57/h33-36,45,52-54H,2-32H2,1H3,(H,46,55)(H,47,62)(H,48,64)(H,49,65)(H,50,63)(H,56,57)(H,58,59)(H,60,61)/t33-,34-,35-,36-/m0/s1.

What are the key properties of 17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid?

17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid has a molecular weight of 964.16 g/mol, XLogP of -0.76, 46 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid is sourced from PubChem (CID 89367872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).