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

C54H91N4O16P — CID 171349673

IUPACN'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide
SMILESCCOP(=O)(CCCN(O)C(=O)CCC(=O)N(CCCCNC(=O)CC[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)CCCNC(=O)CC[C@@H]1O[C@H]2O[C@@]3(C)CCC4[C@@H](C)CC[C@H]([C@@H]1C)C42OO3)OCC
InChIInChI=1S/C54H91N4O16P/c1-9-65-75(64,66-10-2)34-14-33-58(63)48(62)24-23-47(61)57(32-13-30-56-46(60)22-20-44-38(6)42-18-16-36(4)40-26-28-52(8)70-50(68-44)54(40,42)74-72-52)31-12-11-29-55-45(59)21-19-43-37(5)41-17-15-35(3)39-25-27-51(7)69-49(67-43)53(39,41)73-71-51/h35-44,49-50,63H,9-34H2,1-8H3,(H,55,59)(H,56,60)/t35-,36+,37-,38+,39?,40?,41+,42-,43-,44+,49-,50+,51+,52-,53?,54?/m1/s1
InChIKeyDSWYATGECOZDLL-IXEDAPJLSA-N
MW1083.31 g/mol
LogP7.93
Rot. Bonds26

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

N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide (PubChem CID 171349673) has the molecular formula C54H91N4O16P and a molecular weight of 1083.31 g/mol. Its IUPAC name is N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide.

Molecular Properties

Compound NameN'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide
PubChem CID171349673
Molecular FormulaC54H91N4O16P
Molecular Weight1083.31 g/mol
Exact Mass1082.62
IUPAC NameN'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide
SMILESCCOP(=O)(CCCN(O)C(=O)CCC(=O)N(CCCCNC(=O)CC[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)CCCNC(=O)CC[C@@H]1O[C@H]2O[C@@]3(C)CCC4[C@@H](C)CC[C@H]([C@@H]1C)C42OO3)OCC
InChIInChI=1S/C54H91N4O16P/c1-9-65-75(64,66-10-2)34-14-33-58(63)48(62)24-23-47(61)57(32-13-30-56-46(60)22-20-44-38(6)42-18-16-36(4)40-26-28-52(8)70-50(68-44)54(40,42)74-72-52)31-12-11-29-55-45(59)21-19-43-37(5)41-17-15-35(3)39-25-27-51(7)69-49(67-43)53(39,41)73-71-51/h35-44,49-50,63H,9-34H2,1-8H3,(H,55,59)(H,56,60)/t35-,36+,37-,38+,39?,40?,41+,42-,43-,44+,49-,50+,51+,52-,53?,54?/m1/s1
InChIKeyDSWYATGECOZDLL-IXEDAPJLSA-N
XLogP7.93
TPSA228.42 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.31
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]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,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide?
The IUPAC name of N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide (CID 171349673) is N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide.
What is the SMILES notation for N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide?
The canonical SMILES for N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide is CCOP(=O)(CCCN(O)C(=O)CCC(=O)N(CCCCNC(=O)CC[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)CCCNC(=O)CC[C@@H]1O[C@H]2O[C@@]3(C)CCC4[C@@H](C)CC[C@H]([C@@H]1C)C42OO3)OCC.
What is the InChIKey of N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide?
The InChIKey is DSWYATGECOZDLL-IXEDAPJLSA-N. The full InChI is InChI=1S/C54H91N4O16P/c1-9-65-75(64,66-10-2)34-14-33-58(63)48(62)24-23-47(61)57(32-13-30-56-46(60)22-20-44-38(6)42-18-16-36(4)40-26-28-52(8)70-50(68-44)54(40,42)74-72-52)31-12-11-29-55-45(59)21-19-43-37(5)41-17-15-35(3)39-25-27-51(7)69-49(67-43)53(39,41)73-71-51/h35-44,49-50,63H,9-34H2,1-8H3,(H,55,59)(H,56,60)/t35-,36+,37-,38+,39?,40?,41+,42-,43-,44+,49-,50+,51+,52-,53?,54?/m1/s1.
What are the key properties of N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide?
N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N-[4-[3-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide has a molecular weight of 1083.31 g/mol, XLogP of 7.93, 26 rotatable bonds, 3 hydrogen bond donors, and 16 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,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]butyl]-N-[3-[3-[(1R,4R,5S,8R,9S,10S,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoylamino]propyl]butanediamide is sourced from PubChem (CID 171349673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).