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

C36H42N6O5S — CID 20600274

IUPAC1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCCC(C(=O)O)C4)c(NSOc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C36H42N6O5S/c1-20-9-10-22(3)30(16-20)47-48-40-27-17-25(11-12-29(27)41-13-7-8-26(18-41)35(43)44)33-38-34-31(28(37-6)19-42(34)39-33)36(45)46-32-23(4)14-21(2)15-24(32)5/h9-12,16-17,19,21,23-24,26,32,40H,7-8,13-15,18H2,1-5H3,(H,38,39)(H,43,44)
InChIKeyALLFOSFPDXVSGX-UHFFFAOYSA-N
MW670.84 g/mol
LogP8.08
Rot. Bonds9

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

1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid (PubChem CID 20600274) has the molecular formula C36H42N6O5S and a molecular weight of 670.84 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid
PubChem CID20600274
Molecular FormulaC36H42N6O5S
Molecular Weight670.84 g/mol
Exact Mass670.29
IUPAC Name1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCCC(C(=O)O)C4)c(NSOc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C36H42N6O5S/c1-20-9-10-22(3)30(16-20)47-48-40-27-17-25(11-12-29(27)41-13-7-8-26(18-41)35(43)44)33-38-34-31(28(37-6)19-42(34)39-33)36(45)46-32-23(4)14-21(2)15-24(32)5/h9-12,16-17,19,21,23-24,26,32,40H,7-8,13-15,18H2,1-5H3,(H,38,39)(H,43,44)
InChIKeyALLFOSFPDXVSGX-UHFFFAOYSA-N
XLogP8.08
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid (CID 20600274) is 1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid is [C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCCC(C(=O)O)C4)c(NSOc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of 1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid?
The InChIKey is ALLFOSFPDXVSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O5S/c1-20-9-10-22(3)30(16-20)47-48-40-27-17-25(11-12-29(27)41-13-7-8-26(18-41)35(43)44)33-38-34-31(28(37-6)19-42(34)39-33)36(45)46-32-23(4)14-21(2)15-24(32)5/h9-12,16-17,19,21,23-24,26,32,40H,7-8,13-15,18H2,1-5H3,(H,38,39)(H,43,44).
What are the key properties of 1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid?
1-[2-[(2,5-dimethylphenoxy)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid has a molecular weight of 670.84 g/mol, XLogP of 8.08, 9 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)sulfanylamino]-4-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 20600274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).