2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate

C59H89N5O13S — CID 177009035

IUPAC2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCC1CCCC(CNC(=O)C(C)(C)OC(COC)CSCCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1.C=C(C)C(=O)OCCOC(C)(C)C=O.CNCC1CCCC(CNC=O)C1
InChIInChI=1S/C39H53N3O8S.C10H20N2O.C10H16O4/c1-28(2)36(43)48-19-20-49-38(45)42-25-31-9-6-8-30(22-31)24-41-37(44)39(3,4)50-35(26-46-5)27-51-21-7-18-47-34-16-14-33(15-17-34)32-12-10-29(23-40)11-13-32;1-11-6-9-3-2-4-10(5-9)7-12-8-13;1-8(2)9(12)13-5-6-14-10(3,4)7-11/h10-17,30-31,35H,1,6-9,18-22,24-27H2,2-5H3,(H,41,44)(H,42,45);8-11H,2-7H2,1H3,(H,12,13);7H,1,5-6H2,2-4H3
InChIKeySKUKNGKCXSLHAX-UHFFFAOYSA-N
MW1108.45 g/mol
LogP8.16
Rot. Bonds32

About 2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate

2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate (PubChem CID 177009035) has the molecular formula C59H89N5O13S and a molecular weight of 1108.45 g/mol. Its IUPAC name is 2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate
PubChem CID177009035
Molecular FormulaC59H89N5O13S
Molecular Weight1108.45 g/mol
Exact Mass1107.62
IUPAC Name2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCC1CCCC(CNC(=O)C(C)(C)OC(COC)CSCCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1.C=C(C)C(=O)OCCOC(C)(C)C=O.CNCC1CCCC(CNC=O)C1
InChIInChI=1S/C39H53N3O8S.C10H20N2O.C10H16O4/c1-28(2)36(43)48-19-20-49-38(45)42-25-31-9-6-8-30(22-31)24-41-37(44)39(3,4)50-35(26-46-5)27-51-21-7-18-47-34-16-14-33(15-17-34)32-12-10-29(23-40)11-13-32;1-11-6-9-3-2-4-10(5-9)7-12-8-13;1-8(2)9(12)13-5-6-14-10(3,4)7-11/h10-17,30-31,35H,1,6-9,18-22,24-27H2,2-5H3,(H,41,44)(H,42,45);8-11H,2-7H2,1H3,(H,12,13);7H,1,5-6H2,2-4H3
InChIKeySKUKNGKCXSLHAX-UHFFFAOYSA-N
XLogP8.16
TPSA238.94 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.45
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[[3-[[[1-[3-[4-(4-Cyanophenyl)phenoxy]propylsulfanyl]-3-[(3-methylcyclohexyl)methylcarbamoyloxy]propan-2-yl]oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 176734641
2-[[3-[[[1-[3-[4-(4-Cyanophenyl)phenoxy]propylsulfanyl]-3-[[3-[[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propan-2-yl]oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 176734647
Ethane;2-[1-[[3-(formamidomethyl)cyclohexyl]methylamino]-2-methyl-1-oxopropan-2-yl]oxyethyl 2-methylprop-2-enoate;2-[[3-(formamidomethyl)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;4-[4-[3-(2-hydroxy-3-methoxypropyl)sulfanylpropoxy]phenyl]benzonitrile
CID 177009026
[3-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-2-ethoxypropyl] N-[[3-(formamidomethyl)cyclohexyl]methyl]carbamate
CID 177009040
2-[[3-[[[2-[1-[3-[4-(4-Cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177009037

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate (CID 177009035) is 2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NCC1CCCC(CNC(=O)C(C)(C)OC(COC)CSCCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1.C=C(C)C(=O)OCCOC(C)(C)C=O.CNCC1CCCC(CNC=O)C1.
What is the InChIKey of 2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate?
The InChIKey is SKUKNGKCXSLHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O8S.C10H20N2O.C10H16O4/c1-28(2)36(43)48-19-20-49-38(45)42-25-31-9-6-8-30(22-31)24-41-37(44)39(3,4)50-35(26-46-5)27-51-21-7-18-47-34-16-14-33(15-17-34)32-12-10-29(23-40)11-13-32;1-11-6-9-3-2-4-10(5-9)7-12-8-13;1-8(2)9(12)13-5-6-14-10(3,4)7-11/h10-17,30-31,35H,1,6-9,18-22,24-27H2,2-5H3,(H,41,44)(H,42,45);8-11H,2-7H2,1H3,(H,12,13);7H,1,5-6H2,2-4H3.
What are the key properties of 2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate?
2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate has a molecular weight of 1108.45 g/mol, XLogP of 8.16, 32 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[[2-[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-methoxypropan-2-yl]oxy-2-methylpropanoyl]amino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;N-[[3-(methylaminomethyl)cyclohexyl]methyl]formamide;2-(2-methyl-1-oxopropan-2-yl)oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 177009035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).