(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C40H44N6O7S — CID 20648084

IUPAC(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-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(-c3cc(NS(C)(=O)=O)ccc3OC(C)CC)[nH]n2c1OC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H44N6O7S/c1-8-27(5)51-32-20-19-28(44-54(7,49)50)23-31(32)36-42-37-33(39(47)52-35-25(3)21-24(2)22-26(35)4)34(41-6)38(46(37)43-36)53-40(48)45(29-15-11-9-12-16-29)30-17-13-10-14-18-30/h9-20,23-27,35,44H,8,21-22H2,1-5,7H3,(H,42,43)
InChIKeyKYOONNSFBYQCMF-UHFFFAOYSA-N
MW752.89 g/mol
LogP8.99
Rot. Bonds11

About (2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20648084) has the molecular formula C40H44N6O7S and a molecular weight of 752.89 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20648084
Molecular FormulaC40H44N6O7S
Molecular Weight752.89 g/mol
Exact Mass752.30
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-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(-c3cc(NS(C)(=O)=O)ccc3OC(C)CC)[nH]n2c1OC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H44N6O7S/c1-8-27(5)51-32-20-19-28(44-54(7,49)50)23-31(32)36-42-37-33(39(47)52-35-25(3)21-24(2)22-26(35)4)34(41-6)38(46(37)43-36)53-40(48)45(29-15-11-9-12-16-29)30-17-13-10-14-18-30/h9-20,23-27,35,44H,8,21-22H2,1-5,7H3,(H,42,43)
InChIKeyKYOONNSFBYQCMF-UHFFFAOYSA-N
XLogP8.99
TPSA148.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.89
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20648084) is (2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-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(-c3cc(NS(C)(=O)=O)ccc3OC(C)CC)[nH]n2c1OC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is KYOONNSFBYQCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O7S/c1-8-27(5)51-32-20-19-28(44-54(7,49)50)23-31(32)36-42-37-33(39(47)52-35-25(3)21-24(2)22-26(35)4)34(41-6)38(46(37)43-36)53-40(48)45(29-15-11-9-12-16-29)30-17-13-10-14-18-30/h9-20,23-27,35,44H,8,21-22H2,1-5,7H3,(H,42,43).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 752.89 g/mol, XLogP of 8.99, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[2-butan-2-yloxy-5-(methanesulfonamido)phenyl]-5-(diphenylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20648084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).