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

C44H60N4O9S — CID 176734641

IUPAC2-[[3-[[[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-[(3-methylcyclohexyl)methylcarbamoyloxy]propan-2-yl]oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCC1CCCC(CNC(=O)OC(COC(=O)NCC2CCCC(C)C2)CSCCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C44H60N4O9S/c1-31(2)41(49)54-20-21-55-42(50)46-27-35-9-5-10-36(24-35)28-48-44(52)57-40(29-56-43(51)47-26-34-8-4-7-32(3)23-34)30-58-22-6-19-53-39-17-15-38(16-18-39)37-13-11-33(25-45)12-14-37/h11-18,32,34-36,40H,1,4-10,19-24,26-30H2,2-3H3,(H,46,50)(H,47,51)(H,48,52)
InChIKeyZEFSABOOQFABBL-UHFFFAOYSA-N
MW821.05 g/mol
LogP8.03
Rot. Bonds21

About 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

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 (PubChem CID 176734641) has the molecular formula C44H60N4O9S and a molecular weight of 821.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[3-[[[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-[(3-methylcyclohexyl)methylcarbamoyloxy]propan-2-yl]oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID176734641
Molecular FormulaC44H60N4O9S
Molecular Weight821.05 g/mol
Exact Mass820.41
IUPAC Name2-[[3-[[[1-[3-[4-(4-cyanophenyl)phenoxy]propylsulfanyl]-3-[(3-methylcyclohexyl)methylcarbamoyloxy]propan-2-yl]oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCC1CCCC(CNC(=O)OC(COC(=O)NCC2CCCC(C)C2)CSCCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C44H60N4O9S/c1-31(2)41(49)54-20-21-55-42(50)46-27-35-9-5-10-36(24-35)28-48-44(52)57-40(29-56-43(51)47-26-34-8-4-7-32(3)23-34)30-58-22-6-19-53-39-17-15-38(16-18-39)37-13-11-33(25-45)12-14-37/h11-18,32,34-36,40H,1,4-10,19-24,26-30H2,2-3H3,(H,46,50)(H,47,51)(H,48,52)
InChIKeyZEFSABOOQFABBL-UHFFFAOYSA-N
XLogP8.03
TPSA174.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.05
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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-methylcyclohexyl)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-methylcyclohexyl)methylcarbamoyloxy]propan-2-yl]oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate (CID 176734641) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCOC(=O)NCC1CCCC(CNC(=O)OC(COC(=O)NCC2CCCC(C)C2)CSCCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1.
What is the InChIKey of 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?
The InChIKey is ZEFSABOOQFABBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N4O9S/c1-31(2)41(49)54-20-21-55-42(50)46-27-35-9-5-10-36(24-35)28-48-44(52)57-40(29-56-43(51)47-26-34-8-4-7-32(3)23-34)30-58-22-6-19-53-39-17-15-38(16-18-39)37-13-11-33(25-45)12-14-37/h11-18,32,34-36,40H,1,4-10,19-24,26-30H2,2-3H3,(H,46,50)(H,47,51)(H,48,52).
What are the key properties of 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?
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 has a molecular weight of 821.05 g/mol, XLogP of 8.03, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176734641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).