1-[2-[(2,5-dimethylphenoxy)methylamino]-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

C45H52N6O5S — CID 18341204

IUPAC1-[2-[(2,5-dimethylphenoxy)methylamino]-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(NCOc4cc(C)ccc4C)c3)[nH]n2c1Sc1cc(C)ccc1C
InChIInChI=1S/C45H52N6O5S/c1-25-9-11-28(4)36(21-25)55-24-47-34-23-33(13-14-35(34)50-17-15-32(16-18-50)44(52)53)41-48-42-38(45(54)56-40-30(6)19-27(3)20-31(40)7)39(46-8)43(51(42)49-41)57-37-22-26(2)10-12-29(37)5/h9-14,21-23,27,30-32,40,47H,15-20,24H2,1-7H3,(H,48,49)(H,52,53)
InChIKeyHMHIJWFLTWTPGQ-UHFFFAOYSA-N
MW789.02 g/mol
LogP10.24
Rot. Bonds11

About 1-[2-[(2,5-dimethylphenoxy)methylamino]-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)methylamino]-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 18341204) has the molecular formula C45H52N6O5S and a molecular weight of 789.02 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenoxy)methylamino]-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 Name1-[2-[(2,5-dimethylphenoxy)methylamino]-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 CID18341204
Molecular FormulaC45H52N6O5S
Molecular Weight789.02 g/mol
Exact Mass788.37
IUPAC Name1-[2-[(2,5-dimethylphenoxy)methylamino]-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(NCOc4cc(C)ccc4C)c3)[nH]n2c1Sc1cc(C)ccc1C
InChIInChI=1S/C45H52N6O5S/c1-25-9-11-28(4)36(21-25)55-24-47-34-23-33(13-14-35(34)50-17-15-32(16-18-50)44(52)53)41-48-42-38(45(54)56-40-30(6)19-27(3)20-31(40)7)39(46-8)43(51(42)49-41)57-37-22-26(2)10-12-29(37)5/h9-14,21-23,27,30-32,40,47H,15-20,24H2,1-7H3,(H,48,49)(H,52,53)
InChIKeyHMHIJWFLTWTPGQ-UHFFFAOYSA-N
XLogP10.24
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.02
LogP ≤ 510.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenoxy)methylamino]-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)methylamino]-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 18341204) is 1-[2-[(2,5-dimethylphenoxy)methylamino]-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)methylamino]-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)methylamino]-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(NCOc4cc(C)ccc4C)c3)[nH]n2c1Sc1cc(C)ccc1C.
What is the InChIKey of 1-[2-[(2,5-dimethylphenoxy)methylamino]-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 HMHIJWFLTWTPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N6O5S/c1-25-9-11-28(4)36(21-25)55-24-47-34-23-33(13-14-35(34)50-17-15-32(16-18-50)44(52)53)41-48-42-38(45(54)56-40-30(6)19-27(3)20-31(40)7)39(46-8)43(51(42)49-41)57-37-22-26(2)10-12-29(37)5/h9-14,21-23,27,30-32,40,47H,15-20,24H2,1-7H3,(H,48,49)(H,52,53).
What are the key properties of 1-[2-[(2,5-dimethylphenoxy)methylamino]-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)methylamino]-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 789.02 g/mol, XLogP of 10.24, 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)methylamino]-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 18341204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).