(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C56H67N13O11S — CID 54009711

IUPAC(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(C)(=O)=O)ccc3OC)[nH]n2c1OC(=O)N(N=C1CC1)/N=C\CC.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(CC)[nH]n2c1OC(=O)Nc1ccccc1
InChIInChI=1S/C31H38N8O7S.C25H29N5O4/c1-8-13-33-39(35-20-9-10-20)31(41)46-29-25(32-5)24(30(40)45-26-18(3)14-17(2)15-19(26)4)28-34-27(36-38(28)29)22-16-21(37-47(7,42)43)11-12-23(22)44-6;1-6-18-28-22-19(24(31)33-21-15(3)12-14(2)13-16(21)4)20(26-5)23(30(22)29-18)34-25(32)27-17-10-8-7-9-11-17/h11-13,16-19,26,37H,8-10,14-15H2,1-4,6-7H3,(H,34,36);7-11,14-16,21H,6,12-13H2,1-4H3,(H,27,32)(H,28,29)/b33-13-;
InChIKeyKRKZRGOBYKWTGB-KVXJBIKQSA-N
MW1130.30 g/mol
LogP11.45
Rot. Bonds15

About (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 54009711) has the molecular formula C56H67N13O11S and a molecular weight of 1130.30 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID54009711
Molecular FormulaC56H67N13O11S
Molecular Weight1130.30 g/mol
Exact Mass1129.48
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(C)(=O)=O)ccc3OC)[nH]n2c1OC(=O)N(N=C1CC1)/N=C\CC.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(CC)[nH]n2c1OC(=O)Nc1ccccc1
InChIInChI=1S/C31H38N8O7S.C25H29N5O4/c1-8-13-33-39(35-20-9-10-20)31(41)46-29-25(32-5)24(30(40)45-26-18(3)14-17(2)15-19(26)4)28-34-27(36-38(28)29)22-16-21(37-47(7,42)43)11-12-23(22)44-6;1-6-18-28-22-19(24(31)33-21-15(3)12-14(2)13-16(21)4)20(26-5)23(30(22)29-18)34-25(32)27-17-10-8-7-9-11-17/h11-13,16-19,26,37H,8-10,14-15H2,1-4,6-7H3,(H,34,36);7-11,14-16,21H,6,12-13H2,1-4H3,(H,27,32)(H,28,29)/b33-13-;
InChIKeyKRKZRGOBYKWTGB-KVXJBIKQSA-N
XLogP11.45
TPSA275.49 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.30
LogP ≤ 511.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 54009711) is (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(C)(=O)=O)ccc3OC)[nH]n2c1OC(=O)N(N=C1CC1)/N=C\CC.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(CC)[nH]n2c1OC(=O)Nc1ccccc1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is KRKZRGOBYKWTGB-KVXJBIKQSA-N. The full InChI is InChI=1S/C31H38N8O7S.C25H29N5O4/c1-8-13-33-39(35-20-9-10-20)31(41)46-29-25(32-5)24(30(40)45-26-18(3)14-17(2)15-19(26)4)28-34-27(36-38(28)29)22-16-21(37-47(7,42)43)11-12-23(22)44-6;1-6-18-28-22-19(24(31)33-21-15(3)12-14(2)13-16(21)4)20(26-5)23(30(22)29-18)34-25(32)27-17-10-8-7-9-11-17/h11-13,16-19,26,37H,8-10,14-15H2,1-4,6-7H3,(H,34,36);7-11,14-16,21H,6,12-13H2,1-4H3,(H,27,32)(H,28,29)/b33-13-;.
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1130.30 g/mol, XLogP of 11.45, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(Z)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-ethyl-6-isocyano-5-(phenylcarbamoyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 54009711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).