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

C70H92N8O12S2 — CID 160939923

IUPACtert-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
SMILESCOc1ccc2c(c1)C=C(C(=O)CCCN(C)CCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.COc1ccc2c(c1)C=C(C(=O)CCCN(C)CCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C37H50N4O6S.C33H42N4O6S/c1-37(2,3)47-36(43)26-14-16-31-32(23-26)41-24-28(33(42)13-10-18-39(4)19-20-40(5)48(38,44)45)21-27-22-29(46-6)15-17-30(27)35(41)34(31)25-11-8-7-9-12-25;1-35(16-17-36(2)44(34,41)42)15-7-10-30(38)25-18-24-19-26(43-3)12-14-27(24)32-31(22-8-5-4-6-9-22)28-13-11-23(33(39)40)20-29(28)37(32)21-25/h14-17,21-23,25H,7-13,18-20,24H2,1-6H3,(H2,38,44,45);11-14,18-20,22H,4-10,15-17,21H2,1-3H3,(H,39,40)(H2,34,41,42)
InChIKeySUJIIRDGAUTGDQ-UHFFFAOYSA-N
MW1301.68 g/mol
LogP11.01
Rot. Bonds24

About 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

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 (PubChem CID 160939923) has the molecular formula C70H92N8O12S2 and a molecular weight of 1301.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160939923
Molecular FormulaC70H92N8O12S2
Molecular Weight1301.68 g/mol
Exact Mass1300.63
IUPAC Nametert-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
SMILESCOc1ccc2c(c1)C=C(C(=O)CCCN(C)CCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.COc1ccc2c(c1)C=C(C(=O)CCCN(C)CCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C37H50N4O6S.C33H42N4O6S/c1-37(2,3)47-36(43)26-14-16-31-32(23-26)41-24-28(33(42)13-10-18-39(4)19-20-40(5)48(38,44)45)21-27-22-29(46-6)15-17-30(27)35(41)34(31)25-11-8-7-9-12-25;1-35(16-17-36(2)44(34,41)42)15-7-10-30(38)25-18-24-19-26(43-3)12-14-27(24)32-31(22-8-5-4-6-9-22)28-13-11-23(33(39)40)20-29(28)37(32)21-25/h14-17,21-23,25H,7-13,18-20,24H2,1-6H3,(H2,38,44,45);11-14,18-20,22H,4-10,15-17,21H2,1-3H3,(H,39,40)(H2,34,41,42)
InChIKeySUJIIRDGAUTGDQ-UHFFFAOYSA-N
XLogP11.01
TPSA259.34 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.68
LogP ≤ 511.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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-[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
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
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
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-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59837546
13-cyclohexyl-10-(dimethylsulfamoylcarbamoyl)-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 59682115
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
methyl 5-[13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-oxazole-4-carboxylate
CID 25211328
13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 143923203
13-cyclohexyl-N-(dimethylsulfamoyl)-3-methoxy-6-(piperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71170698

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C=C(C(=O)CCCN(C)CCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.COc1ccc2c(c1)C=C(C(=O)CCCN(C)CCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is SUJIIRDGAUTGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O6S.C33H42N4O6S/c1-37(2,3)47-36(43)26-14-16-31-32(23-26)41-24-28(33(42)13-10-18-39(4)19-20-40(5)48(38,44)45)21-27-22-29(46-6)15-17-30(27)35(41)34(31)25-11-8-7-9-12-25;1-35(16-17-36(2)44(34,41)42)15-7-10-30(38)25-18-24-19-26(43-3)12-14-27(24)32-31(22-8-5-4-6-9-22)28-13-11-23(33(39)40)20-29(28)37(32)21-25/h14-17,21-23,25H,7-13,18-20,24H2,1-6H3,(H2,38,44,45);11-14,18-20,22H,4-10,15-17,21H2,1-3H3,(H,39,40)(H2,34,41,42).
What are the key properties of 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?
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 has a molecular weight of 1301.68 g/mol, XLogP of 11.01, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160939923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).