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

C39H53N3O8S — CID 177009037

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
SMILESC=C(C)C(=O)OCCOC(=O)NCC1CCCC(CNC(=O)C(C)(C)OC(COC)CSCCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C39H53N3O8S/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/h10-17,30-31,35H,1,6-9,18-22,24-27H2,2-5H3,(H,41,44)(H,42,45)
InChIKeyMTPULPBVXPHIBX-UHFFFAOYSA-N
MW723.93 g/mol
LogP6.31
Rot. Bonds21

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

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 (PubChem CID 177009037) has the molecular formula C39H53N3O8S and a molecular weight of 723.93 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.

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
PubChem CID177009037
Molecular FormulaC39H53N3O8S
Molecular Weight723.93 g/mol
Exact Mass723.36
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
SMILESC=C(C)C(=O)OCCOC(=O)NCC1CCCC(CNC(=O)C(C)(C)OC(COC)CSCCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C39H53N3O8S/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/h10-17,30-31,35H,1,6-9,18-22,24-27H2,2-5H3,(H,41,44)(H,42,45)
InChIKeyMTPULPBVXPHIBX-UHFFFAOYSA-N
XLogP6.31
TPSA145.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.93
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 with MolForge

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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?
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 (CID 177009037) 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.
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?
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 is C=C(C)C(=O)OCCOC(=O)NCC1CCCC(CNC(=O)C(C)(C)OC(COC)CSCCCOc2ccc(-c3ccc(C#N)cc3)cc2)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?
The InChIKey is MTPULPBVXPHIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O8S/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/h10-17,30-31,35H,1,6-9,18-22,24-27H2,2-5H3,(H,41,44)(H,42,45).
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?
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 has a molecular weight of 723.93 g/mol, XLogP of 6.31, 21 rotatable bonds, 2 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 177009037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).