N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide

C53H89N4O16P — CID 171358236

IUPACN'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide
SMILESCCOP(=O)(CCCN(O)C(=O)CCC(=O)N(CCCNC(=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/C53H89N4O16P/c1-9-64-74(63,65-10-2)33-13-32-57(62)47(61)23-22-46(60)56(30-11-28-54-44(58)20-18-42-36(5)40-16-14-34(3)38-24-26-50(7)68-48(66-42)52(38,40)72-70-50)31-12-29-55-45(59)21-19-43-37(6)41-17-15-35(4)39-25-27-51(8)69-49(67-43)53(39,41)73-71-51/h34-43,48-49,62H,9-33H2,1-8H3,(H,54,58)(H,55,59)/t34-,35-,36-,37-,38?,39?,40+,41+,42-,43-,48-,49-,50+,51+,52?,53?/m1/s1
InChIKeyVJDIXPUUQQKPPN-XARAGIIWSA-N
MW1069.28 g/mol
LogP7.54
Rot. Bonds25

About N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide

N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide (PubChem CID 171358236) has the molecular formula C53H89N4O16P and a molecular weight of 1069.28 g/mol. Its IUPAC name is N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide.

Molecular Properties

Compound NameN'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide
PubChem CID171358236
Molecular FormulaC53H89N4O16P
Molecular Weight1069.28 g/mol
Exact Mass1068.60
IUPAC NameN'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide
SMILESCCOP(=O)(CCCN(O)C(=O)CCC(=O)N(CCCNC(=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/C53H89N4O16P/c1-9-64-74(63,65-10-2)33-13-32-57(62)47(61)23-22-46(60)56(30-11-28-54-44(58)20-18-42-36(5)40-16-14-34(3)38-24-26-50(7)68-48(66-42)52(38,40)72-70-50)31-12-29-55-45(59)21-19-43-37(6)41-17-15-35(4)39-25-27-51(8)69-49(67-43)53(39,41)73-71-51/h34-43,48-49,62H,9-33H2,1-8H3,(H,54,58)(H,55,59)/t34-,35-,36-,37-,38?,39?,40+,41+,42-,43-,48-,49-,50+,51+,52?,53?/m1/s1
InChIKeyVJDIXPUUQQKPPN-XARAGIIWSA-N
XLogP7.54
TPSA228.42 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.28
LogP ≤ 57.54
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,N-bis[3-[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]propyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide?
The IUPAC name of N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide (CID 171358236) is N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide.
What is the SMILES notation for N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide?
The canonical SMILES for N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide is CCOP(=O)(CCCN(O)C(=O)CCC(=O)N(CCCNC(=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,N-bis[3-[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]propyl]butanediamide?
The InChIKey is VJDIXPUUQQKPPN-XARAGIIWSA-N. The full InChI is InChI=1S/C53H89N4O16P/c1-9-64-74(63,65-10-2)33-13-32-57(62)47(61)23-22-46(60)56(30-11-28-54-44(58)20-18-42-36(5)40-16-14-34(3)38-24-26-50(7)68-48(66-42)52(38,40)72-70-50)31-12-29-55-45(59)21-19-43-37(6)41-17-15-35(4)39-25-27-51(8)69-49(67-43)53(39,41)73-71-51/h34-43,48-49,62H,9-33H2,1-8H3,(H,54,58)(H,55,59)/t34-,35-,36-,37-,38?,39?,40+,41+,42-,43-,48-,49-,50+,51+,52?,53?/m1/s1.
What are the key properties of N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide?
N'-(3-diethoxyphosphorylpropyl)-N'-hydroxy-N,N-bis[3-[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]propyl]butanediamide has a molecular weight of 1069.28 g/mol, XLogP of 7.54, 25 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,N-bis[3-[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]propyl]butanediamide is sourced from PubChem (CID 171358236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).