(2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid

C70H70Cl2N10O15S — CID 135964803

IUPAC(2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CCCCC2C)c2[nH]c(-c3ccccc3NC(=O)c3cc(O)ccc3O)nn2c1OC(=O)c1c(Cl)cccc1Cl.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4OC(C)(C)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C36H31Cl2N5O7.C34H39N5O8S/c1-18-9-4-5-10-19(2)30(18)49-36(48)28-29(39-3)34(50-35(47)27-23(37)12-8-13-24(27)38)43-32(28)41-31(42-43)21-11-6-7-14-25(21)40-33(46)22-17-20(44)15-16-26(22)45;1-18-9-11-26(46-34(5,6)33(41)42)27(15-18)47-48(43)38-23-16-22(10-12-25(23)44-8)30-36-31-28(24(35-7)17-39(31)37-30)32(40)45-29-20(3)13-19(2)14-21(29)4/h6-8,11-19,30,44-45H,4-5,9-10H2,1-2H3,(H,40,46)(H,41,42);9-12,15-17,19-21,29,38H,13-14H2,1-6,8H3,(H,36,37)(H,41,42)
InChIKeyGDIHOVBEOKMQGL-UHFFFAOYSA-N
MW1394.36 g/mol
LogP15.18
Rot. Bonds18

About (2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid

(2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid (PubChem CID 135964803) has the molecular formula C70H70Cl2N10O15S and a molecular weight of 1394.36 g/mol. Its IUPAC name is (2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid
PubChem CID135964803
Molecular FormulaC70H70Cl2N10O15S
Molecular Weight1394.36 g/mol
Exact Mass1392.41
IUPAC Name(2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CCCCC2C)c2[nH]c(-c3ccccc3NC(=O)c3cc(O)ccc3O)nn2c1OC(=O)c1c(Cl)cccc1Cl.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4OC(C)(C)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C36H31Cl2N5O7.C34H39N5O8S/c1-18-9-4-5-10-19(2)30(18)49-36(48)28-29(39-3)34(50-35(47)27-23(37)12-8-13-24(27)38)43-32(28)41-31(42-43)21-11-6-7-14-25(21)40-33(46)22-17-20(44)15-16-26(22)45;1-18-9-11-26(46-34(5,6)33(41)42)27(15-18)47-48(43)38-23-16-22(10-12-25(23)44-8)30-36-31-28(24(35-7)17-39(31)37-30)32(40)45-29-20(3)13-19(2)14-21(29)4/h6-8,11-19,30,44-45H,4-5,9-10H2,1-2H3,(H,40,46)(H,41,42);9-12,15-17,19-21,29,38H,13-14H2,1-6,8H3,(H,36,37)(H,41,42)
InChIKeyGDIHOVBEOKMQGL-UHFFFAOYSA-N
XLogP15.18
TPSA317.45 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001394.36
LogP ≤ 515.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

[2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20686421
2-[1-[4-[4-[5-(2,6-dichlorobenzoyl)oxy-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]piperazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;(1,2,2,4,6,6-hexamethylcyclohexyl) 2-[4-(4-ethoxycarbonylpiperidin-1-yl)-3-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 90939544
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
4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-methylphenoxy]pentanoic acid
CID 54412745
1-[4-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-[(2,4-dimethylphenoxy)sulfinylamino]phenyl]piperidine-4-carboxylic acid;[6-isocyano-2-[3-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 91455042
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58805868
(2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21340189
(2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58616619
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 23393032
(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20669650
[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20648077
(2,4,6-trimethylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600179

Frequently Asked Questions

What is the IUPAC name of (2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of (2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid (CID 135964803) is (2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for (2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for (2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid is [C-]#[N+]c1c(C(=O)OC2C(C)CCCCC2C)c2[nH]c(-c3ccccc3NC(=O)c3cc(O)ccc3O)nn2c1OC(=O)c1c(Cl)cccc1Cl.[C-]#[N+]c1cn2[nH]c(-c3ccc(OC)c(NS(=O)Oc4cc(C)ccc4OC(C)(C)C(=O)O)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is GDIHOVBEOKMQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl2N5O7.C34H39N5O8S/c1-18-9-4-5-10-19(2)30(18)49-36(48)28-29(39-3)34(50-35(47)27-23(37)12-8-13-24(27)38)43-32(28)41-31(42-43)21-11-6-7-14-25(21)40-33(46)22-17-20(44)15-16-26(22)45;1-18-9-11-26(46-34(5,6)33(41)42)27(15-18)47-48(43)38-23-16-22(10-12-25(23)44-8)30-36-31-28(24(35-7)17-39(31)37-30)32(40)45-29-20(3)13-19(2)14-21(29)4/h6-8,11-19,30,44-45H,4-5,9-10H2,1-2H3,(H,40,46)(H,41,42);9-12,15-17,19-21,29,38H,13-14H2,1-6,8H3,(H,36,37)(H,41,42).
What are the key properties of (2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid?
(2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 1394.36 g/mol, XLogP of 15.18, 18 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 135964803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).