methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

C81H127N15O24 — CID 101164627

IUPACmethyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCNC(=O)CCN(CCNC(=O)CCN(CCNC(=O)C(=O)NCc1c2ccccc2cc2ccccc12)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C81H127N15O24/c1-113-72(103)23-44-93(45-24-73(104)114-2)54-33-84-66(97)17-38-90(39-18-67(98)85-34-55-94(46-25-74(105)115-3)47-26-75(106)116-4)52-31-82-70(101)21-42-92(58-37-88-80(111)81(112)89-60-65-63-15-11-9-13-61(63)59-62-14-10-12-16-64(62)65)43-22-71(102)83-32-53-91(40-19-68(99)86-35-56-95(48-27-76(107)117-5)49-28-77(108)118-6)41-20-69(100)87-36-57-96(50-29-78(109)119-7)51-30-79(110)120-8/h9-16,59H,17-58,60H2,1-8H3,(H,82,101)(H,83,102)(H,84,97)(H,85,98)(H,86,99)(H,87,100)(H,88,111)(H,89,112)
InChIKeyUWZASBXCWTUYPP-UHFFFAOYSA-N
MW1694.99 g/mol
LogP-1.62
Rot. Bonds65

About methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate

methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (PubChem CID 101164627) has the molecular formula C81H127N15O24 and a molecular weight of 1694.99 g/mol. Its IUPAC name is methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
PubChem CID101164627
Molecular FormulaC81H127N15O24
Molecular Weight1694.99 g/mol
Exact Mass1693.92
IUPAC Namemethyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCNC(=O)CCN(CCNC(=O)CCN(CCNC(=O)C(=O)NCc1c2ccccc2cc2ccccc12)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/C81H127N15O24/c1-113-72(103)23-44-93(45-24-73(104)114-2)54-33-84-66(97)17-38-90(39-18-67(98)85-34-55-94(46-25-74(105)115-3)47-26-75(106)116-4)52-31-82-70(101)21-42-92(58-37-88-80(111)81(112)89-60-65-63-15-11-9-13-61(63)59-62-14-10-12-16-64(62)65)43-22-71(102)83-32-53-91(40-19-68(99)86-35-56-95(48-27-76(107)117-5)49-28-77(108)118-6)41-20-69(100)87-36-57-96(50-29-78(109)119-7)51-30-79(110)120-8/h9-16,59H,17-58,60H2,1-8H3,(H,82,101)(H,83,102)(H,84,97)(H,85,98)(H,86,99)(H,87,100)(H,88,111)(H,89,112)
InChIKeyUWZASBXCWTUYPP-UHFFFAOYSA-N
XLogP-1.62
TPSA465.88 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds65
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.99
LogP ≤ 5-1.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate (CID 101164627) is methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCNC(=O)CCN(CCNC(=O)CCN(CCNC(=O)C(=O)NCc1c2ccccc2cc2ccccc12)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)OC.
What is the InChIKey of methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
The InChIKey is UWZASBXCWTUYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H127N15O24/c1-113-72(103)23-44-93(45-24-73(104)114-2)54-33-84-66(97)17-38-90(39-18-67(98)85-34-55-94(46-25-74(105)115-3)47-26-75(106)116-4)52-31-82-70(101)21-42-92(58-37-88-80(111)81(112)89-60-65-63-15-11-9-13-61(63)59-62-14-10-12-16-64(62)65)43-22-71(102)83-32-53-91(40-19-68(99)86-35-56-95(48-27-76(107)117-5)49-28-77(108)118-6)41-20-69(100)87-36-57-96(50-29-78(109)119-7)51-30-79(110)120-8/h9-16,59H,17-58,60H2,1-8H3,(H,82,101)(H,83,102)(H,84,97)(H,85,98)(H,86,99)(H,87,100)(H,88,111)(H,89,112).
What are the key properties of methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate?
methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate has a molecular weight of 1694.99 g/mol, XLogP of -1.62, 65 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[2-[3-[2-[[2-(anthracen-9-ylmethylamino)-2-oxoacetyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 101164627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).