(3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C58H68N8O9S — CID 143427451

IUPAC(3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCC(=O)NN(C)C(=O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C[C@H]4CCC5c6c(C7CCCCC7)c7ccc(C(=O)O)cc7n6CC(C(=O)N(C)NC(C)=O)=CC5C4)cc3n2C1
InChIInChI=1S/C58H68N8O9S/c1-34(67)59-63(4)56(70)43-27-39-18-12-13-19-45(39)53-51(37-14-8-6-9-15-37)47-24-21-40(29-49(47)65(53)32-43)55(69)61-76(74,75)62(3)31-36-20-23-46-42(26-36)28-44(57(71)64(5)60-35(2)68)33-66-50-30-41(58(72)73)22-25-48(50)52(54(46)66)38-16-10-7-11-17-38/h12-13,18-19,21-22,24-25,27-30,36-38,42,46H,6-11,14-17,20,23,26,31-33H2,1-5H3,(H,59,67)(H,60,68)(H,61,69)(H,72,73)/t36-,42?,46?/m0/s1
InChIKeyFHBRHVQRFINAFM-YWJFJFCLSA-N
MW1053.30 g/mol
LogP8.52
Rot. Bonds10

About (3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

(3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 143427451) has the molecular formula C58H68N8O9S and a molecular weight of 1053.30 g/mol. Its IUPAC name is (3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name(3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID143427451
Molecular FormulaC58H68N8O9S
Molecular Weight1053.30 g/mol
Exact Mass1052.48
IUPAC Name(3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESCC(=O)NN(C)C(=O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C[C@H]4CCC5c6c(C7CCCCC7)c7ccc(C(=O)O)cc7n6CC(C(=O)N(C)NC(C)=O)=CC5C4)cc3n2C1
InChIInChI=1S/C58H68N8O9S/c1-34(67)59-63(4)56(70)43-27-39-18-12-13-19-45(39)53-51(37-14-8-6-9-15-37)47-24-21-40(29-49(47)65(53)32-43)55(69)61-76(74,75)62(3)31-36-20-23-46-42(26-36)28-44(57(71)64(5)60-35(2)68)33-66-50-30-41(58(72)73)22-25-48(50)52(54(46)66)38-16-10-7-11-17-38/h12-13,18-19,21-22,24-25,27-30,36-38,42,46H,6-11,14-17,20,23,26,31-33H2,1-5H3,(H,59,67)(H,60,68)(H,61,69)(H,72,73)/t36-,42?,46?/m0/s1
InChIKeyFHBRHVQRFINAFM-YWJFJFCLSA-N
XLogP8.52
TPSA212.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.30
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid 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

13-cyclohexyl-6-[4-[(3S)-3-fluoropyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 57526436
13-cyclohexyl-6-[(3S)-3-fluoropyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 57526638
13-cyclohexyl-6-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 57526669
13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 57526699
13-cyclohexyl-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 57526738
13-cyclohexyl-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-1-methyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 68846798
13-cyclohexyl-6-[4-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]piperidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 71206699
13-cyclohexyl-N-[[3-[6-(4,4-difluoropiperidine-1-carbonyl)-10-[(dimethylsulfamoylamino)-hydroxymethyl]-7H-indolo[2,1-a][2]benzazepin-13-yl]cyclohexyl]methyl-methylsulfamoyl]-6-(4-fluoropiperidine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 143427351
2-[(7-Phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]benzoic acid;2-[[3-(trifluoromethyl)-1,2,3,4-tetrahydrocarbazol-9-yl]methyl]benzoic acid
CID 177008856
13-cyclohexyl-6-(2-dimethylaminoethylcarbamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 16072652
4-[[(13-Cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)sulfamoyl-methyl-amino]methyl]benzoic acid
CID 16072670
13-cyclohexyl-6-(dimethylcarbamoyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 16072764

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of (3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 143427451) is (3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for (3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for (3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is CC(=O)NN(C)C(=O)C1=Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N(C)C[C@H]4CCC5c6c(C7CCCCC7)c7ccc(C(=O)O)cc7n6CC(C(=O)N(C)NC(C)=O)=CC5C4)cc3n2C1.
What is the InChIKey of (3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is FHBRHVQRFINAFM-YWJFJFCLSA-N. The full InChI is InChI=1S/C58H68N8O9S/c1-34(67)59-63(4)56(70)43-27-39-18-12-13-19-45(39)53-51(37-14-8-6-9-15-37)47-24-21-40(29-49(47)65(53)32-43)55(69)61-76(74,75)62(3)31-36-20-23-46-42(26-36)28-44(57(71)64(5)60-35(2)68)33-66-50-30-41(58(72)73)22-25-48(50)52(54(46)66)38-16-10-7-11-17-38/h12-13,18-19,21-22,24-25,27-30,36-38,42,46H,6-11,14-17,20,23,26,31-33H2,1-5H3,(H,59,67)(H,60,68)(H,61,69)(H,72,73)/t36-,42?,46?/m0/s1.
What are the key properties of (3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
(3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 1053.30 g/mol, XLogP of 8.52, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[acetamido(methyl)carbamoyl]-3-[[[6-[acetamido(methyl)carbamoyl]-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]-13-cyclohexyl-2,3,4,4a,7,13b-hexahydro-1H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 143427451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).