2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid

C28H35N5O5 — CID 20600191

IUPAC2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1CN(COC)CC(=O)O
InChIInChI=1S/C28H35N5O5/c1-16-7-9-20(10-8-16)26-30-27-23(28(36)38-25-18(3)11-17(2)12-19(25)4)24(29-5)21(33(27)31-26)13-32(15-37-6)14-22(34)35/h7-10,17-19,25H,11-15H2,1-4,6H3,(H,30,31)(H,34,35)
InChIKeyYKTMRPXQEPUZHM-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.91
Rot. Bonds9

About 2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid

2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid (PubChem CID 20600191) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid
PubChem CID20600191
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Name2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1CN(COC)CC(=O)O
InChIInChI=1S/C28H35N5O5/c1-16-7-9-20(10-8-16)26-30-27-23(28(36)38-25-18(3)11-17(2)12-19(25)4)24(29-5)21(33(27)31-26)13-32(15-37-6)14-22(34)35/h7-10,17-19,25H,11-15H2,1-4,6H3,(H,30,31)(H,34,35)
InChIKeyYKTMRPXQEPUZHM-UHFFFAOYSA-N
XLogP4.91
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid?
The IUPAC name of 2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid (CID 20600191) is 2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1CN(COC)CC(=O)O.
What is the InChIKey of 2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid?
The InChIKey is YKTMRPXQEPUZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-16-7-9-20(10-8-16)26-30-27-23(28(36)38-25-18(3)11-17(2)12-19(25)4)24(29-5)21(33(27)31-26)13-32(15-37-6)14-22(34)35/h7-10,17-19,25H,11-15H2,1-4,6H3,(H,30,31)(H,34,35).
What are the key properties of 2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid?
2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid has a molecular weight of 521.62 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]methyl-(methoxymethyl)amino]acetic acid is sourced from PubChem (CID 20600191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).