[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C40H56N6O8 — CID 20603040

IUPAC[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OC)c(N(C)C(=O)C(C)CC)c3)[nH]n2c1OC(=O)N(CCO)CCO
InChIInChI=1S/C40H56N6O8/c1-12-25(5)36(49)44(10)29-22-26(13-14-30(29)52-11)34-42-35-31(32(41-9)37(46(35)43-34)54-39(51)45(15-17-47)16-18-48)38(50)53-33-27(19-23(2)3)20-24(4)21-28(33)40(6,7)8/h13-14,19,22,24-25,27-28,33,47-48H,12,15-18,20-21H2,1-8,10-11H3,(H,42,43)
InChIKeyLYKVTNXHDSZKEJ-UHFFFAOYSA-N
MW748.92 g/mol
LogP6.88
Rot. Bonds13

About [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603040) has the molecular formula C40H56N6O8 and a molecular weight of 748.92 g/mol. Its IUPAC name is [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20603040
Molecular FormulaC40H56N6O8
Molecular Weight748.92 g/mol
Exact Mass748.42
IUPAC Name[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OC)c(N(C)C(=O)C(C)CC)c3)[nH]n2c1OC(=O)N(CCO)CCO
InChIInChI=1S/C40H56N6O8/c1-12-25(5)36(49)44(10)29-22-26(13-14-30(29)52-11)34-42-35-31(32(41-9)37(46(35)43-34)54-39(51)45(15-17-47)16-18-48)38(50)53-33-27(19-23(2)3)20-24(4)21-28(33)40(6,7)8/h13-14,19,22,24-25,27-28,33,47-48H,12,15-18,20-21H2,1-8,10-11H3,(H,42,43)
InChIKeyLYKVTNXHDSZKEJ-UHFFFAOYSA-N
XLogP6.88
TPSA163.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.92
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603040) is [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C=C(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OC)c(N(C)C(=O)C(C)CC)c3)[nH]n2c1OC(=O)N(CCO)CCO.
What is the InChIKey of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is LYKVTNXHDSZKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N6O8/c1-12-25(5)36(49)44(10)29-22-26(13-14-30(29)52-11)34-42-35-31(32(41-9)37(46(35)43-34)54-39(51)45(15-17-47)16-18-48)38(50)53-33-27(19-23(2)3)20-24(4)21-28(33)40(6,7)8/h13-14,19,22,24-25,27-28,33,47-48H,12,15-18,20-21H2,1-8,10-11H3,(H,42,43).
What are the key properties of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 748.92 g/mol, XLogP of 6.88, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(2-hydroxyethyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[methyl(2-methylbutanoyl)amino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).