1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C33H51N5O7S — CID 23398666

About 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 23398666) has the molecular formula C33H51N5O7S and a molecular weight of 661.87 g/mol. Its IUPAC name is 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 23398666
• Molecular Formula: C33H51N5O7S
• Molecular Weight: 661.87 g/mol
• Exact Mass: 661.35
• IUPAC Name: 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-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)CC(C)C
• InChI: InChI=1S/C33H51N5O7S/c1-6-9-16-38(36-46(44,45)22-23(4)5)21-30(40)29(17-24-10-12-28(39)13-11-24)35-32(42)26-18-25(31(34)41)19-27(20-26)33(43)37(14-7-2)15-8-3/h10-13,18-20,23,29-30,36,39-40H,6-9,14-17,21-22H2,1-5H3,(H2,34,41)(H,35,42)
• InChIKey: JAEDMOBTRCDEIH-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 182.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.87
LogP ≤ 5	3.05
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-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 23398666) is 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-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-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The canonical SMILES for 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-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)CC(C)C.

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

The InChIKey is JAEDMOBTRCDEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O7S/c1-6-9-16-38(36-46(44,45)22-23(4)5)21-30(40)29(17-24-10-12-28(39)13-11-24)35-32(42)26-18-25(31(34)41)19-27(20-26)33(43)37(14-7-2)15-8-3/h10-13,18-20,23,29-30,36,39-40H,6-9,14-17,21-22H2,1-5H3,(H2,34,41)(H,35,42).

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

1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 661.87 g/mol, XLogP of 3.05, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 23398666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).