N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide

C55H93N4O17P — CID 171345543

IUPACN'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide
SMILESCCOP(=O)(CCCN(O)C(=O)CCC(=O)N(CCCCNC(=O)CCO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)CCCCNC(=O)CC[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]([C@@H]1C)[C@]24OO3)OCC
InChIInChI=1S/C55H93N4O17P/c1-9-67-77(65,68-10-2)35-15-33-59(64)48(63)23-22-47(62)58(31-13-11-29-56-45(60)21-20-44-38(5)42-18-16-36(3)40-24-27-52(7)71-50(69-44)54(40,42)75-73-52)32-14-12-30-57-46(61)26-34-66-49-39(6)43-19-17-37(4)41-25-28-53(8)72-51(70-49)55(41,43)76-74-53/h36-44,49-51,64H,9-35H2,1-8H3,(H,56,60)(H,57,61)/t36-,37+,38-,39+,40+,41-,42-,43-,44-,49-,50+,51+,52+,53-,54-,55+/m0/s1
InChIKeyKFPRRBSJYQPLHN-LFVZGILPSA-N
MW1113.33 g/mol
LogP7.91
Rot. Bonds28

About N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide

N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide (PubChem CID 171345543) has the molecular formula C55H93N4O17P and a molecular weight of 1113.33 g/mol. Its IUPAC name is N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide.

Molecular Properties

Compound NameN'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide
PubChem CID171345543
Molecular FormulaC55H93N4O17P
Molecular Weight1113.33 g/mol
Exact Mass1112.63
IUPAC NameN'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide
SMILESCCOP(=O)(CCCN(O)C(=O)CCC(=O)N(CCCCNC(=O)CCO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)CCCCNC(=O)CC[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]([C@@H]1C)[C@]24OO3)OCC
InChIInChI=1S/C55H93N4O17P/c1-9-67-77(65,68-10-2)35-15-33-59(64)48(63)23-22-47(62)58(31-13-11-29-56-45(60)21-20-44-38(5)42-18-16-36(3)40-24-27-52(7)71-50(69-44)54(40,42)75-73-52)32-14-12-30-57-46(61)26-34-66-49-39(6)43-19-17-37(4)41-25-28-53(8)72-51(70-49)55(41,43)76-74-53/h36-44,49-51,64H,9-35H2,1-8H3,(H,56,60)(H,57,61)/t36-,37+,38-,39+,40+,41-,42-,43-,44-,49-,50+,51+,52+,53-,54-,55+/m0/s1
InChIKeyKFPRRBSJYQPLHN-LFVZGILPSA-N
XLogP7.91
TPSA237.65 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.33
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide?
The IUPAC name of N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide (CID 171345543) is N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide.
What is the SMILES notation for N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide?
The canonical SMILES for N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide is CCOP(=O)(CCCN(O)C(=O)CCC(=O)N(CCCCNC(=O)CCO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)CCCCNC(=O)CC[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]([C@@H]1C)[C@]24OO3)OCC.
What is the InChIKey of N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide?
The InChIKey is KFPRRBSJYQPLHN-LFVZGILPSA-N. The full InChI is InChI=1S/C55H93N4O17P/c1-9-67-77(65,68-10-2)35-15-33-59(64)48(63)23-22-47(62)58(31-13-11-29-56-45(60)21-20-44-38(5)42-18-16-36(3)40-24-27-52(7)71-50(69-44)54(40,42)75-73-52)32-14-12-30-57-46(61)26-34-66-49-39(6)43-19-17-37(4)41-25-28-53(8)72-51(70-49)55(41,43)76-74-53/h36-44,49-51,64H,9-35H2,1-8H3,(H,56,60)(H,57,61)/t36-,37+,38-,39+,40+,41-,42-,43-,44-,49-,50+,51+,52+,53-,54-,55+/m0/s1.
What are the key properties of N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide?
N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide has a molecular weight of 1113.33 g/mol, XLogP of 7.91, 28 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoylamino]butyl]-N-[4-[3-[(1R,4R,5S,8S,9S,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]butanediamide is sourced from PubChem (CID 171345543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).