N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide

C51H71N3O12 — CID 158427739

IUPACN-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide
SMILESC[C@H]1C(Oc2ccc(C(=O)NCCCN(C)CCCNC(=O)c3ccc(O[C@H]4OC5O[C@@]6(C)CCC7[C@H](C)CCC([C@H]4C)[C@@]57OO6)cc3)cc2)OC2O[C@@]3(C)CCC4[C@H](C)CCC1[C@@]24OO3
InChIInChI=1S/C51H71N3O12/c1-30-10-20-40-32(3)44(59-46-50(40)38(30)22-24-48(5,61-46)63-65-50)57-36-16-12-34(13-17-36)42(55)52-26-8-28-54(7)29-9-27-53-43(56)35-14-18-37(19-15-35)58-45-33(4)41-21-11-31(2)39-23-25-49(6)62-47(60-45)51(39,41)66-64-49/h12-19,30-33,38-41,44-47H,8-11,20-29H2,1-7H3,(H,52,55)(H,53,56)/t30-,31-,32-,33-,38?,39?,40?,41?,44+,45?,46?,47?,48-,49-,50-,51-/m1/s1
InChIKeyBWPCWMRQPWVMQS-ZMUPDNRJSA-N
MW918.14 g/mol
LogP7.73
Rot. Bonds14

About N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide

N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide (PubChem CID 158427739) has the molecular formula C51H71N3O12 and a molecular weight of 918.14 g/mol. Its IUPAC name is N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide.

Molecular Properties

Compound NameN-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide
PubChem CID158427739
Molecular FormulaC51H71N3O12
Molecular Weight918.14 g/mol
Exact Mass917.50
IUPAC NameN-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide
SMILESC[C@H]1C(Oc2ccc(C(=O)NCCCN(C)CCCNC(=O)c3ccc(O[C@H]4OC5O[C@@]6(C)CCC7[C@H](C)CCC([C@H]4C)[C@@]57OO6)cc3)cc2)OC2O[C@@]3(C)CCC4[C@H](C)CCC1[C@@]24OO3
InChIInChI=1S/C51H71N3O12/c1-30-10-20-40-32(3)44(59-46-50(40)38(30)22-24-48(5,61-46)63-65-50)57-36-16-12-34(13-17-36)42(55)52-26-8-28-54(7)29-9-27-53-43(56)35-14-18-37(19-15-35)58-45-33(4)41-21-11-31(2)39-23-25-49(6)62-47(60-45)51(39,41)66-64-49/h12-19,30-33,38-41,44-47H,8-11,20-29H2,1-7H3,(H,52,55)(H,53,56)/t30-,31-,32-,33-,38?,39?,40?,41?,44+,45?,46?,47?,48-,49-,50-,51-/m1/s1
InChIKeyBWPCWMRQPWVMQS-ZMUPDNRJSA-N
XLogP7.73
TPSA153.74 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.14
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide?
The IUPAC name of N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide (CID 158427739) is N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide.
What is the SMILES notation for N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide?
The canonical SMILES for N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide is C[C@H]1C(Oc2ccc(C(=O)NCCCN(C)CCCNC(=O)c3ccc(O[C@H]4OC5O[C@@]6(C)CCC7[C@H](C)CCC([C@H]4C)[C@@]57OO6)cc3)cc2)OC2O[C@@]3(C)CCC4[C@H](C)CCC1[C@@]24OO3.
What is the InChIKey of N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide?
The InChIKey is BWPCWMRQPWVMQS-ZMUPDNRJSA-N. The full InChI is InChI=1S/C51H71N3O12/c1-30-10-20-40-32(3)44(59-46-50(40)38(30)22-24-48(5,61-46)63-65-50)57-36-16-12-34(13-17-36)42(55)52-26-8-28-54(7)29-9-27-53-43(56)35-14-18-37(19-15-35)58-45-33(4)41-21-11-31(2)39-23-25-49(6)62-47(60-45)51(39,41)66-64-49/h12-19,30-33,38-41,44-47H,8-11,20-29H2,1-7H3,(H,52,55)(H,53,56)/t30-,31-,32-,33-,38?,39?,40?,41?,44+,45?,46?,47?,48-,49-,50-,51-/m1/s1.
What are the key properties of N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide?
N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide has a molecular weight of 918.14 g/mol, XLogP of 7.73, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl-[3-[[4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzoyl]amino]propyl]amino]propyl]-4-[[(1R,5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]benzamide is sourced from PubChem (CID 158427739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).