methyl 2-[[2-[[4-(dimethylamino)benzoyl]-[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]amino]-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

C49H73N3O12 — CID 71727519

IUPACmethyl 2-[[2-[[4-(dimethylamino)benzoyl]-[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]amino]-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)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C49H73N3O12/c1-28-12-18-36-30(3)39(57-44-48(36)34(28)22-24-46(5,59-44)61-63-48)11-10-26-52(43(55)32-14-16-33(17-15-32)51(7)8)38(42(54)50-27-41(53)56-9)20-21-40-31(4)37-19-13-29(2)35-23-25-47(6)60-45(58-40)49(35,37)64-62-47/h14-17,28-31,34-40,44-45H,10-13,18-27H2,1-9H3,(H,50,54)/t28-,29-,30-,31-,34+,35+,36+,37+,38?,39-,40-,44-,45-,46-,47-,48-,49-/m1/s1
InChIKeyWEHMBEOWMQCQFH-MDIZTPSQSA-N
MW896.13 g/mol
LogP6.91
Rot. Bonds13

About methyl 2-[[2-[[4-(dimethylamino)benzoyl]-[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]amino]-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-(dimethylamino)benzoyl]-[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]amino]-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 71727519) has the molecular formula C49H73N3O12 and a molecular weight of 896.13 g/mol. Its IUPAC name is methyl 2-[[2-[[4-(dimethylamino)benzoyl]-[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]amino]-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-(dimethylamino)benzoyl]-[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]amino]-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 CID71727519
Molecular FormulaC49H73N3O12
Molecular Weight896.13 g/mol
Exact Mass895.52
IUPAC Namemethyl 2-[[2-[[4-(dimethylamino)benzoyl]-[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]amino]-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)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C49H73N3O12/c1-28-12-18-36-30(3)39(57-44-48(36)34(28)22-24-46(5,59-44)61-63-48)11-10-26-52(43(55)32-14-16-33(17-15-32)51(7)8)38(42(54)50-27-41(53)56-9)20-21-40-31(4)37-19-13-29(2)35-23-25-47(6)60-45(58-40)49(35,37)64-62-47/h14-17,28-31,34-40,44-45H,10-13,18-27H2,1-9H3,(H,50,54)/t28-,29-,30-,31-,34+,35+,36+,37+,38?,39-,40-,44-,45-,46-,47-,48-,49-/m1/s1
InChIKeyWEHMBEOWMQCQFH-MDIZTPSQSA-N
XLogP6.91
TPSA152.79 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.13
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[[4-(dimethylamino)benzoyl]-[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]amino]-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-(dimethylamino)benzoyl]-[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]amino]-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-(dimethylamino)benzoyl]-[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]amino]-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 71727519) is methyl 2-[[2-[[4-(dimethylamino)benzoyl]-[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]amino]-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-(dimethylamino)benzoyl]-[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]amino]-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-(dimethylamino)benzoyl]-[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]amino]-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)C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 2-[[2-[[4-(dimethylamino)benzoyl]-[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]amino]-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 WEHMBEOWMQCQFH-MDIZTPSQSA-N. The full InChI is InChI=1S/C49H73N3O12/c1-28-12-18-36-30(3)39(57-44-48(36)34(28)22-24-46(5,59-44)61-63-48)11-10-26-52(43(55)32-14-16-33(17-15-32)51(7)8)38(42(54)50-27-41(53)56-9)20-21-40-31(4)37-19-13-29(2)35-23-25-47(6)60-45(58-40)49(35,37)64-62-47/h14-17,28-31,34-40,44-45H,10-13,18-27H2,1-9H3,(H,50,54)/t28-,29-,30-,31-,34+,35+,36+,37+,38?,39-,40-,44-,45-,46-,47-,48-,49-/m1/s1.
What are the key properties of methyl 2-[[2-[[4-(dimethylamino)benzoyl]-[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]amino]-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-(dimethylamino)benzoyl]-[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]amino]-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 896.13 g/mol, XLogP of 6.91, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-(dimethylamino)benzoyl]-[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]amino]-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 71727519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).