1-N-[4-[(benzylsulfonylamino)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C34H45N5O6S — CID 23398761

About 1-N-[4-[(benzylsulfonylamino)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[4-[(benzylsulfonylamino)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 23398761) has the molecular formula C34H45N5O6S and a molecular weight of 651.83 g/mol. Its IUPAC name is 1-N-[4-[(benzylsulfonylamino)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[(benzylsulfonylamino)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 23398761
• Molecular Formula: C34H45N5O6S
• Molecular Weight: 651.83 g/mol
• Exact Mass: 651.31
• IUPAC Name: 1-N-[4-[(benzylsulfonylamino)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2ccccc2)C(O)CN(CC)NS(=O)(=O)Cc2ccccc2)c1
• InChI: InChI=1S/C34H45N5O6S/c1-4-17-38(18-5-2)34(43)29-21-27(32(35)41)20-28(22-29)33(42)36-30(19-25-13-9-7-10-14-25)31(40)23-39(6-3)37-46(44,45)24-26-15-11-8-12-16-26/h7-16,20-22,30-31,37,40H,4-6,17-19,23-24H2,1-3H3,(H2,35,41)(H,36,42)
• InChIKey: XTHKAPCGGFSTDO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 162.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.83
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 1-N-[4-[(benzylsulfonylamino)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 23398761) is 1-N-[4-[(benzylsulfonylamino)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

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

The canonical SMILES for 1-N-[4-[(benzylsulfonylamino)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2ccccc2)C(O)CN(CC)NS(=O)(=O)Cc2ccccc2)c1.

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

The InChIKey is XTHKAPCGGFSTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O6S/c1-4-17-38(18-5-2)34(43)29-21-27(32(35)41)20-28(22-29)33(42)36-30(19-25-13-9-7-10-14-25)31(40)23-39(6-3)37-46(44,45)24-26-15-11-8-12-16-26/h7-16,20-22,30-31,37,40H,4-6,17-19,23-24H2,1-3H3,(H2,35,41)(H,36,42).

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

1-N-[4-[(benzylsulfonylamino)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 651.83 g/mol, XLogP of 3.11, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[(benzylsulfonylamino)-ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 23398761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).