N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[3-[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]propyl]-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

C54H91N4O17P — CID 171351533

IUPACN'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[3-[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]propyl]-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)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)CCCNC(=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)OCC
InChIInChI=1S/C54H91N4O17P/c1-9-66-76(64,67-10-2)34-14-32-58(63)47(62)22-21-46(61)57(30-12-11-28-55-44(59)20-19-43-37(5)41-17-15-35(3)39-23-26-51(7)70-49(68-43)53(39,41)74-72-51)31-13-29-56-45(60)25-33-65-48-38(6)42-18-16-36(4)40-24-27-52(8)71-50(69-48)54(40,42)75-73-52/h35-43,48-50,63H,9-34H2,1-8H3,(H,55,59)(H,56,60)/t35-,36+,37-,38+,39+,40-,41-,42-,43-,48-,49+,50+,51+,52-,53-,54+/m0/s1
InChIKeyZEKJHXFKMHXZGD-PRZXVJOSSA-N
MW1099.31 g/mol
LogP7.52
Rot. Bonds27

About N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[3-[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]propyl]-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-[3-[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]propyl]-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 171351533) has the molecular formula C54H91N4O17P and a molecular weight of 1099.31 g/mol. Its IUPAC name is N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[3-[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]propyl]-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-[3-[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]propyl]-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 CID171351533
Molecular FormulaC54H91N4O17P
Molecular Weight1099.31 g/mol
Exact Mass1098.61
IUPAC NameN'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[3-[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]propyl]-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)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)CCCNC(=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)OCC
InChIInChI=1S/C54H91N4O17P/c1-9-66-76(64,67-10-2)34-14-32-58(63)47(62)22-21-46(61)57(30-12-11-28-55-44(59)20-19-43-37(5)41-17-15-35(3)39-23-26-51(7)70-49(68-43)53(39,41)74-72-51)31-13-29-56-45(60)25-33-65-48-38(6)42-18-16-36(4)40-24-27-52(8)71-50(69-48)54(40,42)75-73-52/h35-43,48-50,63H,9-34H2,1-8H3,(H,55,59)(H,56,60)/t35-,36+,37-,38+,39+,40-,41-,42-,43-,48-,49+,50+,51+,52-,53-,54+/m0/s1
InChIKeyZEKJHXFKMHXZGD-PRZXVJOSSA-N
XLogP7.52
TPSA237.65 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.31
LogP ≤ 57.52
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-[3-[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]propyl]-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-[3-[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]propyl]-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-[3-[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]propyl]-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 171351533) is N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[3-[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]propyl]-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-[3-[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]propyl]-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-[3-[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]propyl]-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)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)CCCNC(=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)OCC.
What is the InChIKey of N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[3-[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]propyl]-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 ZEKJHXFKMHXZGD-PRZXVJOSSA-N. The full InChI is InChI=1S/C54H91N4O17P/c1-9-66-76(64,67-10-2)34-14-32-58(63)47(62)22-21-46(61)57(30-12-11-28-55-44(59)20-19-43-37(5)41-17-15-35(3)39-23-26-51(7)70-49(68-43)53(39,41)74-72-51)31-13-29-56-45(60)25-33-65-48-38(6)42-18-16-36(4)40-24-27-52(8)71-50(69-48)54(40,42)75-73-52/h35-43,48-50,63H,9-34H2,1-8H3,(H,55,59)(H,56,60)/t35-,36+,37-,38+,39+,40-,41-,42-,43-,48-,49+,50+,51+,52-,53-,54+/m0/s1.
What are the key properties of N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[3-[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]propyl]-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-[3-[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]propyl]-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 1099.31 g/mol, XLogP of 7.52, 27 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-[3-[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]propyl]-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 171351533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).