1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid

C44H50N6O6S2 — CID 21340108

About 1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid

1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid (PubChem CID 21340108) has the molecular formula C44H50N6O6S2 and a molecular weight of 823.05 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid
• PubChem CID: 21340108
• Molecular Formula: C44H50N6O6S2
• Molecular Weight: 823.05 g/mol
• Exact Mass: 822.32
• IUPAC Name: 1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid
• SMILES: [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCC(C(=O)O)CC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1Sc1cc(C)ccc1C
• InChI: InChI=1S/C44H50N6O6S2/c1-24-9-11-27(4)35(21-24)56-58(54)48-33-23-32(13-14-34(33)49-17-15-31(16-18-49)43(51)52)40-46-41-37(44(53)55-39-29(6)19-26(3)20-30(39)7)38(45-8)42(50(41)47-40)57-36-22-25(2)10-12-28(36)5/h9-14,21-23,26,29-31,39,48H,15-20H2,1-7H3,(H,46,47)(H,51,52)
• InChIKey: BMSYKTXQDHHENP-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.05
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid (CID 21340108) is 1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N4CCC(C(=O)O)CC4)c(NS(=O)Oc4cc(C)ccc4C)c3)[nH]n2c1Sc1cc(C)ccc1C.

What is the InChIKey of 1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid?

The InChIKey is BMSYKTXQDHHENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N6O6S2/c1-24-9-11-27(4)35(21-24)56-58(54)48-33-23-32(13-14-34(33)49-17-15-31(16-18-49)43(51)52)40-46-41-37(44(53)55-39-29(6)19-26(3)20-30(39)7)38(45-8)42(50(41)47-40)57-36-22-25(2)10-12-28(36)5/h9-14,21-23,26,29-31,39,48H,15-20H2,1-7H3,(H,46,47)(H,51,52).

What are the key properties of 1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid?

1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 823.05 g/mol, XLogP of 9.86, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2,5-dimethylphenoxy)sulfinylamino]-4-[5-(2,5-dimethylphenyl)sulfanyl-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 21340108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).