3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid

C38H60N4O12 — CID 166041694

IUPAC3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid
SMILESCC(C[C@H](Cc1ccc(O)c(NC(=O)CCOCCOCCNC(=O)C#CC(=O)NCCOCCOCCC(=O)O)c1)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C38H60N4O12/c1-27(37(2,3)4)24-29(41-36(49)54-38(5,6)7)25-28-8-9-31(43)30(26-28)42-34(46)12-16-50-20-22-52-18-14-39-32(44)10-11-33(45)40-15-19-53-23-21-51-17-13-35(47)48/h8-9,26-27,29,43H,12-25H2,1-7H3,(H,39,44)(H,40,45)(H,41,49)(H,42,46)(H,47,48)/t27?,29-/m1/s1
InChIKeyXPRUZUCJSMZVBE-ZBAATNBSSA-N
MW764.91 g/mol
LogP3.01
Rot. Bonds24

About 3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 166041694) has the molecular formula C38H60N4O12 and a molecular weight of 764.91 g/mol. Its IUPAC name is 3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid
PubChem CID166041694
Molecular FormulaC38H60N4O12
Molecular Weight764.91 g/mol
Exact Mass764.42
IUPAC Name3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid
SMILESCC(C[C@H](Cc1ccc(O)c(NC(=O)CCOCCOCCNC(=O)C#CC(=O)NCCOCCOCCC(=O)O)c1)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C38H60N4O12/c1-27(37(2,3)4)24-29(41-36(49)54-38(5,6)7)25-28-8-9-31(43)30(26-28)42-34(46)12-16-50-20-22-52-18-14-39-32(44)10-11-33(45)40-15-19-53-23-21-51-17-13-35(47)48/h8-9,26-27,29,43H,12-25H2,1-7H3,(H,39,44)(H,40,45)(H,41,49)(H,42,46)(H,47,48)/t27?,29-/m1/s1
InChIKeyXPRUZUCJSMZVBE-ZBAATNBSSA-N
XLogP3.01
TPSA220.08 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.91
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid (CID 166041694) is 3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid is CC(C[C@H](Cc1ccc(O)c(NC(=O)CCOCCOCCNC(=O)C#CC(=O)NCCOCCOCCC(=O)O)c1)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid?
The InChIKey is XPRUZUCJSMZVBE-ZBAATNBSSA-N. The full InChI is InChI=1S/C38H60N4O12/c1-27(37(2,3)4)24-29(41-36(49)54-38(5,6)7)25-28-8-9-31(43)30(26-28)42-34(46)12-16-50-20-22-52-18-14-39-32(44)10-11-33(45)40-15-19-53-23-21-51-17-13-35(47)48/h8-9,26-27,29,43H,12-25H2,1-7H3,(H,39,44)(H,40,45)(H,41,49)(H,42,46)(H,47,48)/t27?,29-/m1/s1.
What are the key properties of 3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 764.91 g/mol, XLogP of 3.01, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 166041694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).