1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide

About 1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide

1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide (PubChem CID 23398682) has the molecular formula C31H49N5O7S2 and a molecular weight of 667.90 g/mol. Its IUPAC name is 1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name	1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide
PubChem CID	23398682
Molecular Formula	C31H49N5O7S2
Molecular Weight	667.90 g/mol
Exact Mass	667.31
IUPAC Name	1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide
SMILES	CCCN(CC(O)C(Cc1ccccc1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(S(N)(=O)=O)c1)NS(=O)(=O)CC(C)C
InChI	InChI=1S/C31H49N5O7S2/c1-6-14-35(15-7-2)31(39)26-18-25(19-27(20-26)45(32,42)43)30(38)33-28(17-24-12-10-9-11-13-24)29(37)21-36(16-8-3)34-44(40,41)22-23(4)5/h9-13,18-20,23,28-29,34,37H,6-8,14-17,21-22H2,1-5H3,(H,33,38)(H2,32,42,43)
InChIKey	WPASTXYKWGDIFV-UHFFFAOYSA-N
XLogP	2.50
TPSA	179.21 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	19
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.90
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide (CID 23398682) is 1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide is CCCN(CC(O)C(Cc1ccccc1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(S(N)(=O)=O)c1)NS(=O)(=O)CC(C)C.

What is the InChIKey of 1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

The InChIKey is WPASTXYKWGDIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O7S2/c1-6-14-35(15-7-2)31(39)26-18-25(19-27(20-26)45(32,42)43)30(38)33-28(17-24-12-10-9-11-13-24)29(37)21-36(16-8-3)34-44(40,41)22-23(4)5/h9-13,18-20,23,28-29,34,37H,6-8,14-17,21-22H2,1-5H3,(H,33,38)(H2,32,42,43).

What are the key properties of 1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide has a molecular weight of 667.90 g/mol, XLogP of 2.50, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).