ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate

C30H35N3O4S — CID 10673855

IUPACethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate
SMILESCCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccc(S(=O)(=O)NCCc5ccccc5)cc41)[C@@H]32
InChIInChI=1S/C30H35N3O4S/c1-3-30-15-8-17-32-18-14-23-24-19-22(38(35,36)31-16-13-21-9-6-5-7-10-21)11-12-25(24)33(27(23)28(30)32)26(20-30)29(34)37-4-2/h5-7,9-12,19-20,28,31H,3-4,8,13-18H2,1-2H3/t28-,30+/m1/s1
InChIKeyZYOHQJFYERCTRS-DGPALRBDSA-N
MW533.69 g/mol
LogP4.67
Rot. Bonds8

About ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate

ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate (PubChem CID 10673855) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate.

Molecular Properties

Compound Nameethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate
PubChem CID10673855
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Nameethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate
SMILESCCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccc(S(=O)(=O)NCCc5ccccc5)cc41)[C@@H]32
InChIInChI=1S/C30H35N3O4S/c1-3-30-15-8-17-32-18-14-23-24-19-22(38(35,36)31-16-13-21-9-6-5-7-10-21)11-12-25(24)33(27(23)28(30)32)26(20-30)29(34)37-4-2/h5-7,9-12,19-20,28,31H,3-4,8,13-18H2,1-2H3/t28-,30+/m1/s1
InChIKeyZYOHQJFYERCTRS-DGPALRBDSA-N
XLogP4.67
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?
The IUPAC name of ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate (CID 10673855) is ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate.
What is the SMILES notation for ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?
The canonical SMILES for ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate is CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccc(S(=O)(=O)NCCc5ccccc5)cc41)[C@@H]32.
What is the InChIKey of ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?
The InChIKey is ZYOHQJFYERCTRS-DGPALRBDSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-3-30-15-8-17-32-18-14-23-24-19-22(38(35,36)31-16-13-21-9-6-5-7-10-21)11-12-25(24)33(27(23)28(30)32)26(20-30)29(34)37-4-2/h5-7,9-12,19-20,28,31H,3-4,8,13-18H2,1-2H3/t28-,30+/m1/s1.
What are the key properties of ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?
ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate has a molecular weight of 533.69 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (15S,19S)-15-ethyl-5-(2-phenylethylsulfamoyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate is sourced from PubChem (CID 10673855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).