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

C31H38N8O7S — CID 20648083

IUPAC(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-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
InChIInChI=1S/C31H38N8O7S/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/h11-13,16-19,26,37H,8-10,14-15H2,1-4,6-7H3,(H,34,36)/b33-13+
InChIKeyWZEZEWJOEXXFCV-IIHBXENTSA-N
MW666.76 g/mol
LogP5.83
Rot. Bonds10

About (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-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) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20648083) has the molecular formula C31H38N8O7S and a molecular weight of 666.76 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20648083
Molecular FormulaC31H38N8O7S
Molecular Weight666.76 g/mol
Exact Mass666.26
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-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
InChIInChI=1S/C31H38N8O7S/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/h11-13,16-19,26,37H,8-10,14-15H2,1-4,6-7H3,(H,34,36)/b33-13+
InChIKeyWZEZEWJOEXXFCV-IIHBXENTSA-N
XLogP5.83
TPSA173.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20648083) is (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-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.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is WZEZEWJOEXXFCV-IIHBXENTSA-N. The full InChI is InChI=1S/C31H38N8O7S/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/h11-13,16-19,26,37H,8-10,14-15H2,1-4,6-7H3,(H,34,36)/b33-13+.
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-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) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 666.76 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[(cyclopropylideneamino)-[(E)-propylideneamino]carbamoyl]oxy-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20648083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).