methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate

C42H60N6O8 — CID 59030148

IUPACmethyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILES[C-]#[N+]c1c(CC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCC)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C42H60N6O8/c1-15-55-31-17-16-25(20-30(31)44-38(51)42(9,10)11)35-45-36-27(21-26-28(40(3,4)5)18-24(2)19-29(26)41(6,7)8)34(43-12)37(48(36)46-35)56-39(52)47(22-32(49)53-13)23-33(50)54-14/h16-17,20,24,26,28-29H,15,18-19,21-23H2,1-11,13-14H3,(H,44,51)(H,45,46)
InChIKeyYPECOISECSMUAL-UHFFFAOYSA-N
MW776.98 g/mol
LogP8.32
Rot. Bonds11

About methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 59030148) has the molecular formula C42H60N6O8 and a molecular weight of 776.98 g/mol. Its IUPAC name is methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID59030148
Molecular FormulaC42H60N6O8
Molecular Weight776.98 g/mol
Exact Mass776.45
IUPAC Namemethyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILES[C-]#[N+]c1c(CC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCC)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C42H60N6O8/c1-15-55-31-17-16-25(20-30(31)44-38(51)42(9,10)11)35-45-36-27(21-26-28(40(3,4)5)18-24(2)19-29(26)41(6,7)8)34(43-12)37(48(36)46-35)56-39(52)47(22-32(49)53-13)23-33(50)54-14/h16-17,20,24,26,28-29H,15,18-19,21-23H2,1-11,13-14H3,(H,44,51)(H,45,46)
InChIKeyYPECOISECSMUAL-UHFFFAOYSA-N
XLogP8.32
TPSA157.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 59030148) is methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate is [C-]#[N+]c1c(CC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCC)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N(CC(=O)OC)CC(=O)OC.
What is the InChIKey of methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is YPECOISECSMUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N6O8/c1-15-55-31-17-16-25(20-30(31)44-38(51)42(9,10)11)35-45-36-27(21-26-28(40(3,4)5)18-24(2)19-29(26)41(6,7)8)34(43-12)37(48(36)46-35)56-39(52)47(22-32(49)53-13)23-33(50)54-14/h16-17,20,24,26,28-29H,15,18-19,21-23H2,1-11,13-14H3,(H,44,51)(H,45,46).
What are the key properties of methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 776.98 g/mol, XLogP of 8.32, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 59030148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).