tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine

C74H100I2N8O16S2 — CID 159527220

IUPACtert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine
SMILESC.COc1ccc2c(c1)C=C(C(=O)N(C)CCOCCN(C)S(=O)(=O)NC(=O)OC(C)(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.COc1ccc2c(c1)C=C(C(=O)N(C)CCOCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.II
InChIInChI=1S/C41H56N4O9S.C32H40N4O7S.CH4.I2/c1-40(2,3)53-38(47)28-15-17-33-34(25-28)45-26-30(23-29-24-31(51-9)16-18-32(29)36(45)35(33)27-13-11-10-12-14-27)37(46)43(7)19-21-52-22-20-44(8)55(49,50)42-39(48)54-41(4,5)6;1-34(13-15-43-16-14-35(2)44(33,40)41)31(37)24-17-23-18-25(42-3)10-12-26(23)30-29(21-7-5-4-6-8-21)27-11-9-22(32(38)39)19-28(27)36(30)20-24;;1-2/h15-18,23-25,27H,10-14,19-22,26H2,1-9H3,(H,42,48);9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,38,39)(H2,33,40,41);1H4;
InChIKeyMCNOOKODOMJRQV-UHFFFAOYSA-N
MW1675.60 g/mol
LogP13.37
Rot. Bonds23

About tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine

tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine (PubChem CID 159527220) has the molecular formula C74H100I2N8O16S2 and a molecular weight of 1675.60 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine.

Molecular Properties

Compound Nametert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine
PubChem CID159527220
Molecular FormulaC74H100I2N8O16S2
Molecular Weight1675.60 g/mol
Exact Mass1674.48
IUPAC Nametert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine
SMILESC.COc1ccc2c(c1)C=C(C(=O)N(C)CCOCCN(C)S(=O)(=O)NC(=O)OC(C)(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.COc1ccc2c(c1)C=C(C(=O)N(C)CCOCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.II
InChIInChI=1S/C41H56N4O9S.C32H40N4O7S.CH4.I2/c1-40(2,3)53-38(47)28-15-17-33-34(25-28)45-26-30(23-29-24-31(51-9)16-18-32(29)36(45)35(33)27-13-11-10-12-14-27)37(46)43(7)19-21-52-22-20-44(8)55(49,50)42-39(48)54-41(4,5)6;1-34(13-15-43-16-14-35(2)44(33,40)41)31(37)24-17-23-18-25(42-3)10-12-26(23)30-29(21-7-5-4-6-8-21)27-11-9-22(32(38)39)19-28(27)36(30)20-24;;1-2/h15-18,23-25,27H,10-14,19-22,26H2,1-9H3,(H,42,48);9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,38,39)(H2,33,40,41);1H4;
InChIKeyMCNOOKODOMJRQV-UHFFFAOYSA-N
XLogP13.37
TPSA290.11 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001675.60
LogP ≤ 513.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine with MolForge

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Related Compounds

tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58244870
tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl(sulfamoyl)amino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl(sulfamoyl)amino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 160939923
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
13-cyclohexyl-10-N-(dimethylsulfamoyl)-6-N-(2-hydroxyethyl)-3-methoxy-6-N-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxamide
CID 58677000
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;methyl 13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylate
CID 160646009
13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 16667215
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59133884
(8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid
CID 163733057
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71170698
tert-butyl 13-cyclohexyl-3-methoxy-6-[4-[methyl-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]amino]butanoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58244779
tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59837546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine?
The IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine (CID 159527220) is tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine.
What is the SMILES notation for tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine?
The canonical SMILES for tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine is C.COc1ccc2c(c1)C=C(C(=O)N(C)CCOCCN(C)S(=O)(=O)NC(=O)OC(C)(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.COc1ccc2c(c1)C=C(C(=O)N(C)CCOCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.II.
What is the InChIKey of tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine?
The InChIKey is MCNOOKODOMJRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N4O9S.C32H40N4O7S.CH4.I2/c1-40(2,3)53-38(47)28-15-17-33-34(25-28)45-26-30(23-29-24-31(51-9)16-18-32(29)36(45)35(33)27-13-11-10-12-14-27)37(46)43(7)19-21-52-22-20-44(8)55(49,50)42-39(48)54-41(4,5)6;1-34(13-15-43-16-14-35(2)44(33,40)41)31(37)24-17-23-18-25(42-3)10-12-26(23)30-29(21-7-5-4-6-8-21)27-11-9-22(32(38)39)19-28(27)36(30)20-24;;1-2/h15-18,23-25,27H,10-14,19-22,26H2,1-9H3,(H,42,48);9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,38,39)(H2,33,40,41);1H4;.
What are the key properties of tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine?
tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine has a molecular weight of 1675.60 g/mol, XLogP of 13.37, 23 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine is sourced from PubChem (CID 159527220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).