6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate

C70H79ClN8O9S2 — CID 54370720

IUPAC6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate
SMILESCc1ccc(C)c(OS(=O)Nc2cccc(-c3cn4c(Cl)c(Cc5ccccc5)c(C)c4[nH]3)c2)c1.[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2[nH]c(-c3cccc(NS(=O)Oc4cc(C)ccc4C)c3)cn2c1OC(=O)N1CCOCC1
InChIInChI=1S/C42H53N5O7S.C28H26ClN3O2S/c1-25-14-15-27(3)33(22-25)54-55(50)45-29-13-11-12-28(23-29)32-24-47-37(44-32)34(35(43-10)38(47)53-40(49)46-16-18-51-19-17-46)39(48)52-36-30(41(4,5)6)20-26(2)21-31(36)42(7,8)9;1-18-12-13-19(2)26(14-18)34-35(33)31-23-11-7-10-22(16-23)25-17-32-27(29)24(20(3)28(32)30-25)15-21-8-5-4-6-9-21/h11-15,22-24,26,30-31,36,44-45H,16-21H2,1-9H3;4-14,16-17,30-31H,15H2,1-3H3
InChIKeyUSZUTVYCWQIYBQ-UHFFFAOYSA-N
MW1276.04 g/mol
LogP16.46
Rot. Bonds15

About 6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate

6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate (PubChem CID 54370720) has the molecular formula C70H79ClN8O9S2 and a molecular weight of 1276.04 g/mol. Its IUPAC name is 6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate
PubChem CID54370720
Molecular FormulaC70H79ClN8O9S2
Molecular Weight1276.04 g/mol
Exact Mass1274.51
IUPAC Name6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate
SMILESCc1ccc(C)c(OS(=O)Nc2cccc(-c3cn4c(Cl)c(Cc5ccccc5)c(C)c4[nH]3)c2)c1.[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2[nH]c(-c3cccc(NS(=O)Oc4cc(C)ccc4C)c3)cn2c1OC(=O)N1CCOCC1
InChIInChI=1S/C42H53N5O7S.C28H26ClN3O2S/c1-25-14-15-27(3)33(22-25)54-55(50)45-29-13-11-12-28(23-29)32-24-47-37(44-32)34(35(43-10)38(47)53-40(49)46-16-18-51-19-17-46)39(48)52-36-30(41(4,5)6)20-26(2)21-31(36)42(7,8)9;1-18-12-13-19(2)26(14-18)34-35(33)31-23-11-7-10-22(16-23)25-17-32-27(29)24(20(3)28(32)30-25)15-21-8-5-4-6-9-21/h11-15,22-24,26,30-31,36,44-45H,16-21H2,1-9H3;4-14,16-17,30-31H,15H2,1-3H3
InChIKeyUSZUTVYCWQIYBQ-UHFFFAOYSA-N
XLogP16.46
TPSA186.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.04
LogP ≤ 516.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazole;ethyl 5-chloro-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-6-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;6-isocyano-3-methyl-N,5-diphenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxamide
CID 54210819
[2-[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate;(2,4,6-trimethylcyclohexyl) 5-chloro-6-isocyano-2-(2-methoxy-4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 90932236
[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate
CID 54370722

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of 6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate (CID 54370720) is 6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for 6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for 6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate is Cc1ccc(C)c(OS(=O)Nc2cccc(-c3cn4c(Cl)c(Cc5ccccc5)c(C)c4[nH]3)c2)c1.[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2[nH]c(-c3cccc(NS(=O)Oc4cc(C)ccc4C)c3)cn2c1OC(=O)N1CCOCC1.
What is the InChIKey of 6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate?
The InChIKey is USZUTVYCWQIYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N5O7S.C28H26ClN3O2S/c1-25-14-15-27(3)33(22-25)54-55(50)45-29-13-11-12-28(23-29)32-24-47-37(44-32)34(35(43-10)38(47)53-40(49)46-16-18-51-19-17-46)39(48)52-36-30(41(4,5)6)20-26(2)21-31(36)42(7,8)9;1-18-12-13-19(2)26(14-18)34-35(33)31-23-11-7-10-22(16-23)25-17-32-27(29)24(20(3)28(32)30-25)15-21-8-5-4-6-9-21/h11-15,22-24,26,30-31,36,44-45H,16-21H2,1-9H3;4-14,16-17,30-31H,15H2,1-3H3.
What are the key properties of 6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate?
6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate has a molecular weight of 1276.04 g/mol, XLogP of 16.46, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-chloro-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-7-methyl-1H-pyrrolo[1,2-a]imidazole;[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 54370720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).