13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

C32H45N5O4S — CID 66675156

IUPAC13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCN(CCCS(N)(=O)=O)CCN(C)CC1Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2N1C
InChIInChI=1S/C32H45N5O4S/c1-34(16-9-19-42(33,40)41)17-18-35(2)21-25-22-37-29-20-24(32(38)39)14-15-26(29)30(23-10-5-4-6-11-23)31(37)27-12-7-8-13-28(27)36(25)3/h7-8,12-15,20,23,25H,4-6,9-11,16-19,21-22H2,1-3H3,(H,38,39)(H2,33,40,41)
InChIKeyYPFLGRKDOVFLRC-UHFFFAOYSA-N
MW595.81 g/mol
LogP4.41
Rot. Bonds11

About 13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid

13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 66675156) has the molecular formula C32H45N5O4S and a molecular weight of 595.81 g/mol. Its IUPAC name is 13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID66675156
Molecular FormulaC32H45N5O4S
Molecular Weight595.81 g/mol
Exact Mass595.32
IUPAC Name13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
SMILESCN(CCCS(N)(=O)=O)CCN(C)CC1Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2N1C
InChIInChI=1S/C32H45N5O4S/c1-34(16-9-19-42(33,40)41)17-18-35(2)21-25-22-37-29-20-24(32(38)39)14-15-26(29)30(23-10-5-4-6-11-23)31(37)27-12-7-8-13-28(27)36(25)3/h7-8,12-15,20,23,25H,4-6,9-11,16-19,21-22H2,1-3H3,(H,38,39)(H2,33,40,41)
InChIKeyYPFLGRKDOVFLRC-UHFFFAOYSA-N
XLogP4.41
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.81
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid (CID 66675156) is 13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is CN(CCCS(N)(=O)=O)CCN(C)CC1Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2N1C.
What is the InChIKey of 13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is YPFLGRKDOVFLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O4S/c1-34(16-9-19-42(33,40)41)17-18-35(2)21-25-22-37-29-20-24(32(38)39)14-15-26(29)30(23-10-5-4-6-11-23)31(37)27-12-7-8-13-28(27)36(25)3/h7-8,12-15,20,23,25H,4-6,9-11,16-19,21-22H2,1-3H3,(H,38,39)(H2,33,40,41).
What are the key properties of 13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid?
13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 595.81 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-5-methyl-6-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 66675156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).