3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C42H72N2O19 — CID 178098739

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESC[C@@H]1O[C@@H](OCCOCCNC(=O)COc2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cc(C(C)(C)C)c2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C42H72N2O19/c1-31-37(48)38(49)39(50)41(63-31)61-26-25-54-9-6-43-35(45)30-62-34-28-32(27-33(29-34)42(2,3)4)40(51)44-7-10-53-12-14-56-16-18-58-20-22-60-24-23-59-21-19-57-17-15-55-13-11-52-8-5-36(46)47/h27-29,31,37-39,41,48-50H,5-26,30H2,1-4H3,(H,43,45)(H,44,51)(H,46,47)/t31-,37-,38+,39+,41+/m0/s1
InChIKeyWWPKJYHYLKDVAQ-GKQWGKCYSA-N
MW909.03 g/mol
LogP-0.32
Rot. Bonds38

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 178098739) has the molecular formula C42H72N2O19 and a molecular weight of 909.03 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID178098739
Molecular FormulaC42H72N2O19
Molecular Weight909.03 g/mol
Exact Mass908.47
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESC[C@@H]1O[C@@H](OCCOCCNC(=O)COc2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cc(C(C)(C)C)c2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C42H72N2O19/c1-31-37(48)38(49)39(50)41(63-31)61-26-25-54-9-6-43-35(45)30-62-34-28-32(27-33(29-34)42(2,3)4)40(51)44-7-10-53-12-14-56-16-18-58-20-22-60-24-23-59-21-19-57-17-15-55-13-11-52-8-5-36(46)47/h27-29,31,37-39,41,48-50H,5-26,30H2,1-4H3,(H,43,45)(H,44,51)(H,46,47)/t31-,37-,38+,39+,41+/m0/s1
InChIKeyWWPKJYHYLKDVAQ-GKQWGKCYSA-N
XLogP-0.32
TPSA266.95 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.03
LogP ≤ 5-0.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 178098739) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is C[C@@H]1O[C@@H](OCCOCCNC(=O)COc2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cc(C(C)(C)C)c2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is WWPKJYHYLKDVAQ-GKQWGKCYSA-N. The full InChI is InChI=1S/C42H72N2O19/c1-31-37(48)38(49)39(50)41(63-31)61-26-25-54-9-6-43-35(45)30-62-34-28-32(27-33(29-34)42(2,3)4)40(51)44-7-10-53-12-14-56-16-18-58-20-22-60-24-23-59-21-19-57-17-15-55-13-11-52-8-5-36(46)47/h27-29,31,37-39,41,48-50H,5-26,30H2,1-4H3,(H,43,45)(H,44,51)(H,46,47)/t31-,37-,38+,39+,41+/m0/s1.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 909.03 g/mol, XLogP of -0.32, 38 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[[3-tert-butyl-5-[2-oxo-2-[2-[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethoxy]ethylamino]ethoxy]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 178098739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).