19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C33H44N4O4S — CID 66674976

IUPAC19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(CCCS(N)(=O)=O)CCN(C)CC12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C2
InChIInChI=1S/C33H44N4O4S/c1-35(15-8-18-42(34,40)41)16-17-36(2)21-33-20-28(33)25-11-6-7-12-26(25)31-30(23-9-4-3-5-10-23)27-14-13-24(32(38)39)19-29(27)37(31)22-33/h6-7,11-14,19,23,28H,3-5,8-10,15-18,20-22H2,1-2H3,(H,38,39)(H2,34,40,41)
InChIKeyKEWFQPIXLYDRMT-UHFFFAOYSA-N
MW592.81 g/mol
LogP5.08
Rot. Bonds11

About 19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 66674976) has the molecular formula C33H44N4O4S and a molecular weight of 592.81 g/mol. Its IUPAC name is 19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID66674976
Molecular FormulaC33H44N4O4S
Molecular Weight592.81 g/mol
Exact Mass592.31
IUPAC Name19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(CCCS(N)(=O)=O)CCN(C)CC12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C2
InChIInChI=1S/C33H44N4O4S/c1-35(15-8-18-42(34,40)41)16-17-36(2)21-33-20-28(33)25-11-6-7-12-26(25)31-30(23-9-4-3-5-10-23)27-14-13-24(32(38)39)19-29(27)37(31)22-33/h6-7,11-14,19,23,28H,3-5,8-10,15-18,20-22H2,1-2H3,(H,38,39)(H2,34,40,41)
InChIKeyKEWFQPIXLYDRMT-UHFFFAOYSA-N
XLogP5.08
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of 19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 66674976) is 19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for 19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for 19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is CN(CCCS(N)(=O)=O)CCN(C)CC12CC1c1ccccc1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C2.
What is the InChIKey of 19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is KEWFQPIXLYDRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4S/c1-35(15-8-18-42(34,40)41)16-17-36(2)21-33-20-28(33)25-11-6-7-12-26(25)31-30(23-9-4-3-5-10-23)27-14-13-24(32(38)39)19-29(27)37(31)22-33/h6-7,11-14,19,23,28H,3-5,8-10,15-18,20-22H2,1-2H3,(H,38,39)(H2,34,40,41).
What are the key properties of 19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 592.81 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-10-[[methyl-[2-[methyl(3-sulfamoylpropyl)amino]ethyl]amino]methyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 66674976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).