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

C26H36N4O4S — CID 10577333

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

methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-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 10577333) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-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 Name: methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-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: 10577333
• Molecular Formula: C26H36N4O4S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.25
• IUPAC Name: methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate
• SMILES: CC[C@@]12C=C(C(=O)OC)n3c4c(c5cc(S(=O)(=O)NCCCN(C)C)ccc53)CCN(CCC1)[C@H]42
• InChI: InChI=1S/C26H36N4O4S/c1-5-26-11-6-14-29-15-10-19-20-16-18(35(32,33)27-12-7-13-28(2)3)8-9-21(20)30(23(19)24(26)29)22(17-26)25(31)34-4/h8-9,16-17,24,27H,5-7,10-15H2,1-4H3/t24-,26+/m1/s1
• InChIKey: WFAJKIMLVTVYCP-RSXGOPAZSA-N
• XLogP: 2.99
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-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 methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate (CID 10577333) is methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-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 methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-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 methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate is CC[C@@]12C=C(C(=O)OC)n3c4c(c5cc(S(=O)(=O)NCCCN(C)C)ccc53)CCN(CCC1)[C@H]42.

What is the InChIKey of methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-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 WFAJKIMLVTVYCP-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-5-26-11-6-14-29-15-10-19-20-16-18(35(32,33)27-12-7-13-28(2)3)8-9-21(20)30(23(19)24(26)29)22(17-26)25(31)34-4/h8-9,16-17,24,27H,5-7,10-15H2,1-4H3/t24-,26+/m1/s1.

What are the key properties of methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?

methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-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 500.67 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (15S,19S)-5-[3-(dimethylamino)propylsulfamoyl]-15-ethyl-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 10577333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).