tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid

C72H93F3N8O14S2 — CID 160674636

IUPACtert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C(C)=C(C(=O)N(C)CCCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.COc1ccc2c(c1)C(C)=C(C(=O)N(C)CCCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C37H50N4O6S.C33H42N4O6S.C2HF3O2/c1-24-30-22-27(46-7)16-18-28(30)34-33(25-13-9-8-10-14-25)29-17-15-26(36(43)47-37(2,3)4)21-32(29)41(34)23-31(24)35(42)39(5)19-11-12-20-40(6)48(38,44)45;1-21-27-19-24(43-4)13-15-25(27)31-30(22-10-6-5-7-11-22)26-14-12-23(33(39)40)18-29(26)37(31)20-28(21)32(38)35(2)16-8-9-17-36(3)44(34,41)42;3-2(4,5)1(6)7/h15-18,21-22,25H,8-14,19-20,23H2,1-7H3,(H2,38,44,45);12-15,18-19,22H,5-11,16-17,20H2,1-4H3,(H,39,40)(H2,34,41,42);(H,6,7)
InChIKeyGUVRDPHUYUDZNK-UHFFFAOYSA-N
MW1415.71 g/mol
LogP12.34
Rot. Bonds20

About tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid

tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 160674636) has the molecular formula C72H93F3N8O14S2 and a molecular weight of 1415.71 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID160674636
Molecular FormulaC72H93F3N8O14S2
Molecular Weight1415.71 g/mol
Exact Mass1414.62
IUPAC Nametert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C(C)=C(C(=O)N(C)CCCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.COc1ccc2c(c1)C(C)=C(C(=O)N(C)CCCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C37H50N4O6S.C33H42N4O6S.C2HF3O2/c1-24-30-22-27(46-7)16-18-28(30)34-33(25-13-9-8-10-14-25)29-17-15-26(36(43)47-37(2,3)4)21-32(29)41(34)23-31(24)35(42)39(5)19-11-12-20-40(6)48(38,44)45;1-21-27-19-24(43-4)13-15-25(27)31-30(22-10-6-5-7-11-22)26-14-12-23(33(39)40)18-29(26)37(31)20-28(21)32(38)35(2)16-8-9-17-36(3)44(34,41)42;3-2(4,5)1(6)7/h15-18,21-22,25H,8-14,19-20,23H2,1-7H3,(H2,38,44,45);12-15,18-19,22H,5-11,16-17,20H2,1-4H3,(H,39,40)(H2,34,41,42);(H,6,7)
InChIKeyGUVRDPHUYUDZNK-UHFFFAOYSA-N
XLogP12.34
TPSA296.64 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.71
LogP ≤ 512.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid (CID 160674636) is tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)C(C)=C(C(=O)N(C)CCCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.COc1ccc2c(c1)C(C)=C(C(=O)N(C)CCCCN(C)S(N)(=O)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GUVRDPHUYUDZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O6S.C33H42N4O6S.C2HF3O2/c1-24-30-22-27(46-7)16-18-28(30)34-33(25-13-9-8-10-14-25)29-17-15-26(36(43)47-37(2,3)4)21-32(29)41(34)23-31(24)35(42)39(5)19-11-12-20-40(6)48(38,44)45;1-21-27-19-24(43-4)13-15-25(27)31-30(22-10-6-5-7-11-22)26-14-12-23(33(39)40)18-29(26)37(31)20-28(21)32(38)35(2)16-8-9-17-36(3)44(34,41)42;3-2(4,5)1(6)7/h15-18,21-22,25H,8-14,19-20,23H2,1-7H3,(H2,38,44,45);12-15,18-19,22H,5-11,16-17,20H2,1-4H3,(H,39,40)(H2,34,41,42);(H,6,7).
What are the key properties of tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid?
tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1415.71 g/mol, XLogP of 12.34, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-5-methyl-6-[methyl-[4-[methyl(sulfamoyl)amino]butyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160674636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).