[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate

C56H91N9O17 — CID 166929357

IUPAC[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)C(CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)C3CCC(CN4C(=O)CC(C(C)(C)C)C4=O)CC3)nn2)cc1
InChIInChI=1S/C56H91N9O17/c1-42(66)82-39-44-10-14-46(15-11-44)60-54(71)49(7-5-6-16-57)61-51(68)41-81-40-50(67)58-17-19-73-21-23-75-25-27-77-29-31-79-33-34-80-32-30-78-28-26-76-24-22-74-20-18-64-38-47(62-63-64)36-59-53(70)45-12-8-43(9-13-45)37-65-52(69)35-48(55(65)72)56(2,3)4/h10-11,14-15,38,43,45,48-49H,5-9,12-13,16-37,39-41,57H2,1-4H3,(H,58,67)(H,59,70)(H,60,71)(H,61,68)
InChIKeyKQNFXQHLLQWLRJ-UHFFFAOYSA-N
MW1162.39 g/mol
LogP1.70
Rot. Bonds45

About [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate

[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate (PubChem CID 166929357) has the molecular formula C56H91N9O17 and a molecular weight of 1162.39 g/mol. Its IUPAC name is [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate
PubChem CID166929357
Molecular FormulaC56H91N9O17
Molecular Weight1162.39 g/mol
Exact Mass1161.65
IUPAC Name[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(NC(=O)C(CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)C3CCC(CN4C(=O)CC(C(C)(C)C)C4=O)CC3)nn2)cc1
InChIInChI=1S/C56H91N9O17/c1-42(66)82-39-44-10-14-46(15-11-44)60-54(71)49(7-5-6-16-57)61-51(68)41-81-40-50(67)58-17-19-73-21-23-75-25-27-77-29-31-79-33-34-80-32-30-78-28-26-76-24-22-74-20-18-64-38-47(62-63-64)36-59-53(70)45-12-8-43(9-13-45)37-65-52(69)35-48(55(65)72)56(2,3)4/h10-11,14-15,38,43,45,48-49H,5-9,12-13,16-37,39-41,57H2,1-4H3,(H,58,67)(H,59,70)(H,60,71)(H,61,68)
InChIKeyKQNFXQHLLQWLRJ-UHFFFAOYSA-N
XLogP1.70
TPSA319.88 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds45
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.39
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate?
The IUPAC name of [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate (CID 166929357) is [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate?
The canonical SMILES for [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)C(CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)C3CCC(CN4C(=O)CC(C(C)(C)C)C4=O)CC3)nn2)cc1.
What is the InChIKey of [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate?
The InChIKey is KQNFXQHLLQWLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H91N9O17/c1-42(66)82-39-44-10-14-46(15-11-44)60-54(71)49(7-5-6-16-57)61-51(68)41-81-40-50(67)58-17-19-73-21-23-75-25-27-77-29-31-79-33-34-80-32-30-78-28-26-76-24-22-74-20-18-64-38-47(62-63-64)36-59-53(70)45-12-8-43(9-13-45)37-65-52(69)35-48(55(65)72)56(2,3)4/h10-11,14-15,38,43,45,48-49H,5-9,12-13,16-37,39-41,57H2,1-4H3,(H,58,67)(H,59,70)(H,60,71)(H,61,68).
What are the key properties of [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate?
[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate has a molecular weight of 1162.39 g/mol, XLogP of 1.70, 45 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 166929357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).