1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C36H49N5O7S — CID 23398655

About 1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 23398655) has the molecular formula C36H49N5O7S and a molecular weight of 695.88 g/mol. Its IUPAC name is 1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 23398655
• Molecular Formula: C36H49N5O7S
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.34
• IUPAC Name: 1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• SMILES: CCCCN(CC(O)C(Cc1ccc(O)cc1)NC(=O)c1cc(C(N)=O)cc(C(=O)N(CCC)CCC)c1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C36H49N5O7S/c1-4-7-19-41(39-49(47,48)25-27-11-9-8-10-12-27)24-33(43)32(20-26-13-15-31(42)16-14-26)38-35(45)29-21-28(34(37)44)22-30(23-29)36(46)40(17-5-2)18-6-3/h8-16,21-23,32-33,39,42-43H,4-7,17-20,24-25H2,1-3H3,(H2,37,44)(H,38,45)
• InChIKey: NTRBNNKODIEHEU-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 182.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 23398655) is 1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

What is the SMILES notation for 1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The canonical SMILES for 1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCCN(CC(O)C(Cc1ccc(O)cc1)NC(=O)c1cc(C(N)=O)cc(C(=O)N(CCC)CCC)c1)NS(=O)(=O)Cc1ccccc1.

What is the InChIKey of 1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The InChIKey is NTRBNNKODIEHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O7S/c1-4-7-19-41(39-49(47,48)25-27-11-9-8-10-12-27)24-33(43)32(20-26-13-15-31(42)16-14-26)38-35(45)29-21-28(34(37)44)22-30(23-29)36(46)40(17-5-2)18-6-3/h8-16,21-23,32-33,39,42-43H,4-7,17-20,24-25H2,1-3H3,(H2,37,44)(H,38,45).

What are the key properties of 1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 695.88 g/mol, XLogP of 3.59, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[(benzylsulfonylamino)-butylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 23398655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).