[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid

C42H64N8O18P2 — CID 166454044

IUPAC[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid
SMILESC/C(=C\CCP(=O)(O)OP(=O)(O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCn2cc(CNC(=O)OCCOCCN3C(=O)C=CC3=O)nn2)C(C)C)cc1)CO
InChIInChI=1S/C42H64N8O18P2/c1-30(2)39(41(56)44-32(4)40(55)45-34-9-7-33(8-10-34)29-67-70(60,61)68-69(58,59)25-5-6-31(3)28-51)46-36(52)13-16-62-19-21-65-22-20-63-17-14-49-27-35(47-48-49)26-43-42(57)66-24-23-64-18-15-50-37(53)11-12-38(50)54/h6-12,27,30,32,39,51H,5,13-26,28-29H2,1-4H3,(H,43,57)(H,44,56)(H,45,55)(H,46,52)(H,58,59)(H,60,61)/b31-6+/t32-,39-/m0/s1
InChIKeyOPZCPSGNOZTKBN-DLRSAXNZSA-N
MW1030.96 g/mol
LogP1.32
Rot. Bonds35

About [[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid

[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid (PubChem CID 166454044) has the molecular formula C42H64N8O18P2 and a molecular weight of 1030.96 g/mol. Its IUPAC name is [[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid.

Molecular Properties

Compound Name[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid
PubChem CID166454044
Molecular FormulaC42H64N8O18P2
Molecular Weight1030.96 g/mol
Exact Mass1030.38
IUPAC Name[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid
SMILESC/C(=C\CCP(=O)(O)OP(=O)(O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCn2cc(CNC(=O)OCCOCCN3C(=O)C=CC3=O)nn2)C(C)C)cc1)CO
InChIInChI=1S/C42H64N8O18P2/c1-30(2)39(41(56)44-32(4)40(55)45-34-9-7-33(8-10-34)29-67-70(60,61)68-69(58,59)25-5-6-31(3)28-51)46-36(52)13-16-62-19-21-65-22-20-63-17-14-49-27-35(47-48-49)26-43-42(57)66-24-23-64-18-15-50-37(53)11-12-38(50)54/h6-12,27,30,32,39,51H,5,13-26,28-29H2,1-4H3,(H,43,57)(H,44,56)(H,45,55)(H,46,52)(H,58,59)(H,60,61)/b31-6+/t32-,39-/m0/s1
InChIKeyOPZCPSGNOZTKBN-DLRSAXNZSA-N
XLogP1.32
TPSA343.93 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.96
LogP ≤ 51.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid with MolForge

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Related Compounds

(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176621814
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate
CID 155582339
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 172946341
(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-(4-ethylphenyl)pentanamide
CID 146507149
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate
CID 167283534
(2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 167089277
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 129280705
N-[(2S)-1-[[(2S)-1-[4-[[(cyclopropylmethylamino)-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphoryl]oxymethyl]-2-fluoroanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166454071
[4-[[2-[[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane;propylurea
CID 166454080
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methyl-N-[(2S)-1-oxo-1-(4-propylanilino)propan-2-yl]butanamide
CID 170261779
[4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 167268943
[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
CID 177358892

Frequently Asked Questions

What is the IUPAC name of [[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid?
The IUPAC name of [[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid (CID 166454044) is [[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid.
What is the SMILES notation for [[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid?
The canonical SMILES for [[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid is C/C(=C\CCP(=O)(O)OP(=O)(O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCn2cc(CNC(=O)OCCOCCN3C(=O)C=CC3=O)nn2)C(C)C)cc1)CO.
What is the InChIKey of [[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid?
The InChIKey is OPZCPSGNOZTKBN-DLRSAXNZSA-N. The full InChI is InChI=1S/C42H64N8O18P2/c1-30(2)39(41(56)44-32(4)40(55)45-34-9-7-33(8-10-34)29-67-70(60,61)68-69(58,59)25-5-6-31(3)28-51)46-36(52)13-16-62-19-21-65-22-20-63-17-14-49-27-35(47-48-49)26-43-42(57)66-24-23-64-18-15-50-37(53)11-12-38(50)54/h6-12,27,30,32,39,51H,5,13-26,28-29H2,1-4H3,(H,43,57)(H,44,56)(H,45,55)(H,46,52)(H,58,59)(H,60,61)/b31-6+/t32-,39-/m0/s1.
What are the key properties of [[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid?
[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid has a molecular weight of 1030.96 g/mol, XLogP of 1.32, 35 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy-hydroxyphosphoryl]oxy-[(E)-5-hydroxy-4-methylpent-3-enyl]phosphinic acid is sourced from PubChem (CID 166454044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).