(2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C29H37N7O5 — CID 20669653

IUPAC(2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(NC(=O)N(C)C)[nH]n2c1OC(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C29H37N7O5/c1-8-35(16-20-12-10-9-11-13-20)29(39)41-25-22(30-5)21(24-31-27(33-36(24)25)32-28(38)34(6)7)26(37)40-23-18(3)14-17(2)15-19(23)4/h9-13,17-19,23H,8,14-16H2,1-4,6-7H3,(H2,31,32,33,38)
InChIKeyGKTIIVKLRXNAKR-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.56
Rot. Bonds7

About (2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20669653) has the molecular formula C29H37N7O5 and a molecular weight of 563.66 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20669653
Molecular FormulaC29H37N7O5
Molecular Weight563.66 g/mol
Exact Mass563.29
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(NC(=O)N(C)C)[nH]n2c1OC(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C29H37N7O5/c1-8-35(16-20-12-10-9-11-13-20)29(39)41-25-22(30-5)21(24-31-27(33-36(24)25)32-28(38)34(6)7)26(37)40-23-18(3)14-17(2)15-19(23)4/h9-13,17-19,23H,8,14-16H2,1-4,6-7H3,(H2,31,32,33,38)
InChIKeyGKTIIVKLRXNAKR-UHFFFAOYSA-N
XLogP5.56
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20669653) is (2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(NC(=O)N(C)C)[nH]n2c1OC(=O)N(CC)Cc1ccccc1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is GKTIIVKLRXNAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O5/c1-8-35(16-20-12-10-9-11-13-20)29(39)41-25-22(30-5)21(24-31-27(33-36(24)25)32-28(38)34(6)7)26(37)40-23-18(3)14-17(2)15-19(23)4/h9-13,17-19,23H,8,14-16H2,1-4,6-7H3,(H2,31,32,33,38).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[benzyl(ethyl)carbamoyl]oxy-2-(dimethylcarbamoylamino)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20669653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).