4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene

C43H59N7O9 — CID 90844710

IUPAC4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene
SMILESCC1CC(=O)N(CC2CCC(C(=O)NCc3cn(CCOCCOCCNC(=O)COCC(=O)N[C@@H](C=O)Cc4ccccc4)nn3)CC2)C1=O.Cc1ccc(C)cc1
InChIInChI=1S/C35H49N7O9.C8H10/c1-25-17-33(46)42(35(25)48)20-27-7-9-28(10-8-27)34(47)37-19-30-21-41(40-39-30)12-14-50-16-15-49-13-11-36-31(44)23-51-24-32(45)38-29(22-43)18-26-5-3-2-4-6-26;1-7-3-5-8(2)6-4-7/h2-6,21-22,25,27-29H,7-20,23-24H2,1H3,(H,36,44)(H,37,47)(H,38,45);3-6H,1-2H3/t25?,27?,28?,29-;/m1./s1
InChIKeyHHIMIYMTBLXBCL-AJDKAOMNSA-N
MW817.99 g/mol
LogP2.49
Rot. Bonds22

About 4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene

4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene (PubChem CID 90844710) has the molecular formula C43H59N7O9 and a molecular weight of 817.99 g/mol. Its IUPAC name is 4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene.

Molecular Properties

Compound Name4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene
PubChem CID90844710
Molecular FormulaC43H59N7O9
Molecular Weight817.99 g/mol
Exact Mass817.44
IUPAC Name4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene
SMILESCC1CC(=O)N(CC2CCC(C(=O)NCc3cn(CCOCCOCCNC(=O)COCC(=O)N[C@@H](C=O)Cc4ccccc4)nn3)CC2)C1=O.Cc1ccc(C)cc1
InChIInChI=1S/C35H49N7O9.C8H10/c1-25-17-33(46)42(35(25)48)20-27-7-9-28(10-8-27)34(47)37-19-30-21-41(40-39-30)12-14-50-16-15-49-13-11-36-31(44)23-51-24-32(45)38-29(22-43)18-26-5-3-2-4-6-26;1-7-3-5-8(2)6-4-7/h2-6,21-22,25,27-29H,7-20,23-24H2,1H3,(H,36,44)(H,37,47)(H,38,45);3-6H,1-2H3/t25?,27?,28?,29-;/m1./s1
InChIKeyHHIMIYMTBLXBCL-AJDKAOMNSA-N
XLogP2.49
TPSA200.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.99
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene?
The IUPAC name of 4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene (CID 90844710) is 4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene.
What is the SMILES notation for 4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene?
The canonical SMILES for 4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene is CC1CC(=O)N(CC2CCC(C(=O)NCc3cn(CCOCCOCCNC(=O)COCC(=O)N[C@@H](C=O)Cc4ccccc4)nn3)CC2)C1=O.Cc1ccc(C)cc1.
What is the InChIKey of 4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene?
The InChIKey is HHIMIYMTBLXBCL-AJDKAOMNSA-N. The full InChI is InChI=1S/C35H49N7O9.C8H10/c1-25-17-33(46)42(35(25)48)20-27-7-9-28(10-8-27)34(47)37-19-30-21-41(40-39-30)12-14-50-16-15-49-13-11-36-31(44)23-51-24-32(45)38-29(22-43)18-26-5-3-2-4-6-26;1-7-3-5-8(2)6-4-7/h2-6,21-22,25,27-29H,7-20,23-24H2,1H3,(H,36,44)(H,37,47)(H,38,45);3-6H,1-2H3/t25?,27?,28?,29-;/m1./s1.
What are the key properties of 4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene?
4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene has a molecular weight of 817.99 g/mol, XLogP of 2.49, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene is sourced from PubChem (CID 90844710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).