1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide

C29H45N5O8S2 — CID 23398975

About 1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide

1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide (PubChem CID 23398975) has the molecular formula C29H45N5O8S2 and a molecular weight of 655.84 g/mol. Its IUPAC name is 1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide
• PubChem CID: 23398975
• Molecular Formula: C29H45N5O8S2
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.27
• IUPAC Name: 1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(CC)NS(=O)(=O)C(C)C)cc(S(N)(=O)=O)c1
• InChI: InChI=1S/C29H45N5O8S2/c1-6-13-33(14-7-2)29(38)23-16-22(17-25(18-23)43(30,39)40)28(37)31-26(15-21-9-11-24(35)12-10-21)27(36)19-34(8-3)32-44(41,42)20(4)5/h9-12,16-18,20,26-27,32,35-36H,6-8,13-15,19H2,1-5H3,(H,31,37)(H2,30,39,40)
• InChIKey: HPPNYFFJMIIRAF-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 199.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide (CID 23398975) is 1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(CC)NS(=O)(=O)C(C)C)cc(S(N)(=O)=O)c1.

What is the InChIKey of 1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

The InChIKey is HPPNYFFJMIIRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O8S2/c1-6-13-33(14-7-2)29(38)23-16-22(17-25(18-23)43(30,39)40)28(37)31-26(15-21-9-11-24(35)12-10-21)27(36)19-34(8-3)32-44(41,42)20(4)5/h9-12,16-18,20,26-27,32,35-36H,6-8,13-15,19H2,1-5H3,(H,31,37)(H2,30,39,40).

What are the key properties of 1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide has a molecular weight of 655.84 g/mol, XLogP of 1.57, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[ethyl-(propan-2-ylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).