methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate

C46H67N3O13 — CID 73353561

IUPACmethyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(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)N(CCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C46H67N3O13/c1-26-10-16-34-28(3)37(55-41-45(34)32(26)20-22-43(5,57-41)59-61-45)9-8-24-48(30-12-14-31(15-13-30)49(52)53)36(40(51)47-25-39(50)54-7)18-19-38-29(4)35-17-11-27(2)33-21-23-44(6)58-42(56-38)46(33,35)62-60-44/h12-15,26-29,32-38,41-42H,8-11,16-25H2,1-7H3,(H,47,51)/t26-,27-,28-,29-,32+,33+,34+,35+,36?,37-,38-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyIPQMNRLCSNSYPW-WFHCNGPDSA-N
MW870.05 g/mol
LogP7.12
Rot. Bonds13

About methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate

methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate (PubChem CID 73353561) has the molecular formula C46H67N3O13 and a molecular weight of 870.05 g/mol. Its IUPAC name is methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate
PubChem CID73353561
Molecular FormulaC46H67N3O13
Molecular Weight870.05 g/mol
Exact Mass869.47
IUPAC Namemethyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(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)N(CCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C46H67N3O13/c1-26-10-16-34-28(3)37(55-41-45(34)32(26)20-22-43(5,57-41)59-61-45)9-8-24-48(30-12-14-31(15-13-30)49(52)53)36(40(51)47-25-39(50)54-7)18-19-38-29(4)35-17-11-27(2)33-21-23-44(6)58-42(56-38)46(33,35)62-60-44/h12-15,26-29,32-38,41-42H,8-11,16-25H2,1-7H3,(H,47,51)/t26-,27-,28-,29-,32+,33+,34+,35+,36?,37-,38-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyIPQMNRLCSNSYPW-WFHCNGPDSA-N
XLogP7.12
TPSA175.62 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.05
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate (CID 73353561) is methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate is COC(=O)CNC(=O)C(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)N(CCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?
The InChIKey is IPQMNRLCSNSYPW-WFHCNGPDSA-N. The full InChI is InChI=1S/C46H67N3O13/c1-26-10-16-34-28(3)37(55-41-45(34)32(26)20-22-43(5,57-41)59-61-45)9-8-24-48(30-12-14-31(15-13-30)49(52)53)36(40(51)47-25-39(50)54-7)18-19-38-29(4)35-17-11-27(2)33-21-23-44(6)58-42(56-38)46(33,35)62-60-44/h12-15,26-29,32-38,41-42H,8-11,16-25H2,1-7H3,(H,47,51)/t26-,27-,28-,29-,32+,33+,34+,35+,36?,37-,38-,41-,42-,43-,44-,45-,46-/m1/s1.
What are the key properties of methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate?
methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate has a molecular weight of 870.05 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-nitro-N-[3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]anilino]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoyl]amino]acetate is sourced from PubChem (CID 73353561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).