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

C52H71N5O12S — CID 176734647

IUPAC2-[[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
SMILESC=C(C)C(=C)OCCOC(=O)NCC1CCCC(CNC(=O)OCC(CSCCCOc2ccc(-c3ccc(C#N)cc3)cc2)OC(=O)NCC2CCCC(CNC(=O)OCCOC(=O)C(=C)C)C2)C1
InChIInChI=1S/C52H71N5O12S/c1-36(2)38(5)63-22-24-66-49(59)54-30-40-9-6-11-42(27-40)32-56-51(61)68-34-47(35-70-26-8-21-64-46-19-17-45(18-20-46)44-15-13-39(29-53)14-16-44)69-52(62)57-33-43-12-7-10-41(28-43)31-55-50(60)67-25-23-65-48(58)37(3)4/h13-20,40-43,47H,1,3,5-12,21-28,30-35H2,2,4H3,(H,54,59)(H,55,60)(H,56,61)(H,57,62)
InChIKeyLSLVRWXAVNOFSP-UHFFFAOYSA-N
MW990.23 g/mol
LogP8.84
Rot. Bonds28

About 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

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 (PubChem CID 176734647) has the molecular formula C52H71N5O12S and a molecular weight of 990.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID176734647
Molecular FormulaC52H71N5O12S
Molecular Weight990.23 g/mol
Exact Mass989.48
IUPAC Name2-[[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
SMILESC=C(C)C(=C)OCCOC(=O)NCC1CCCC(CNC(=O)OCC(CSCCCOc2ccc(-c3ccc(C#N)cc3)cc2)OC(=O)NCC2CCCC(CNC(=O)OCCOC(=O)C(=C)C)C2)C1
InChIInChI=1S/C52H71N5O12S/c1-36(2)38(5)63-22-24-66-49(59)54-30-40-9-6-11-42(27-40)32-56-51(61)68-34-47(35-70-26-8-21-64-46-19-17-45(18-20-46)44-15-13-39(29-53)14-16-44)69-52(62)57-33-43-12-7-10-41(28-43)31-55-50(60)67-25-23-65-48(58)37(3)4/h13-20,40-43,47H,1,3,5-12,21-28,30-35H2,2,4H3,(H,54,59)(H,55,60)(H,56,61)(H,57,62)
InChIKeyLSLVRWXAVNOFSP-UHFFFAOYSA-N
XLogP8.84
TPSA221.87 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.23
LogP ≤ 58.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=C)OCCOC(=O)NCC1CCCC(CNC(=O)OCC(CSCCCOc2ccc(-c3ccc(C#N)cc3)cc2)OC(=O)NCC2CCCC(CNC(=O)OCCOC(=O)C(=C)C)C2)C1.
What is the InChIKey of 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?
The InChIKey is LSLVRWXAVNOFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H71N5O12S/c1-36(2)38(5)63-22-24-66-49(59)54-30-40-9-6-11-42(27-40)32-56-51(61)68-34-47(35-70-26-8-21-64-46-19-17-45(18-20-46)44-15-13-39(29-53)14-16-44)69-52(62)57-33-43-12-7-10-41(28-43)31-55-50(60)67-25-23-65-48(58)37(3)4/h13-20,40-43,47H,1,3,5-12,21-28,30-35H2,2,4H3,(H,54,59)(H,55,60)(H,56,61)(H,57,62).
What are the key properties of 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?
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 has a molecular weight of 990.23 g/mol, XLogP of 8.84, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176734647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).