methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate

C31H39N5O6 — CID 58828156

IUPACmethyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3cc(C)cc(C)c3)[nH]n2c1OC(=O)N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C31H39N5O6/c1-17-9-18(2)13-22(12-17)28-33-29-24(14-23-20(4)10-19(3)11-21(23)5)27(32-6)30(36(29)34-28)42-31(39)35(15-25(37)40-7)16-26(38)41-8/h9,12-13,19-21,23H,10-11,14-16H2,1-5,7-8H3,(H,33,34)
InChIKeyAKHNLYPCXCBPQA-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.50
Rot. Bonds8

About methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 58828156) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID58828156
Molecular FormulaC31H39N5O6
Molecular Weight577.68 g/mol
Exact Mass577.29
IUPAC Namemethyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3cc(C)cc(C)c3)[nH]n2c1OC(=O)N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C31H39N5O6/c1-17-9-18(2)13-22(12-17)28-33-29-24(14-23-20(4)10-19(3)11-21(23)5)27(32-6)30(36(29)34-28)42-31(39)35(15-25(37)40-7)16-26(38)41-8/h9,12-13,19-21,23H,10-11,14-16H2,1-5,7-8H3,(H,33,34)
InChIKeyAKHNLYPCXCBPQA-UHFFFAOYSA-N
XLogP5.50
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-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-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 58828156) is methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-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-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3cc(C)cc(C)c3)[nH]n2c1OC(=O)N(CC(=O)OC)CC(=O)OC.
What is the InChIKey of methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is AKHNLYPCXCBPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-17-9-18(2)13-22(12-17)28-33-29-24(14-23-20(4)10-19(3)11-21(23)5)27(32-6)30(36(29)34-28)42-31(39)35(15-25(37)40-7)16-26(38)41-8/h9,12-13,19-21,23H,10-11,14-16H2,1-5,7-8H3,(H,33,34).
What are the key properties of methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 577.68 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,5-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 58828156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).