1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide

About 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide (PubChem CID 23398625) has the molecular formula C30H43F2N5O6S and a molecular weight of 639.77 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name	1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide
PubChem CID	23398625
Molecular Formula	C30H43F2N5O6S
Molecular Weight	639.77 g/mol
Exact Mass	639.29
IUPAC Name	1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide
SMILES	CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NC(=O)CC(C)C)cc(S(N)(=O)=O)c1
InChI	InChI=1S/C30H43F2N5O6S/c1-6-8-37(9-7-2)30(41)22-14-21(15-25(16-22)44(33,42)43)29(40)34-26(13-20-11-23(31)17-24(32)12-20)27(38)18-36(5)35-28(39)10-19(3)4/h11-12,14-17,19,26-27,38H,6-10,13,18H2,1-5H3,(H,34,40)(H,35,39)(H2,33,42,43)
InChIKey	NIEIDSDOAKFQOX-UHFFFAOYSA-N
XLogP	2.59
TPSA	162.14 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	16
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide (CID 23398625) is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NC(=O)CC(C)C)cc(S(N)(=O)=O)c1.

What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

The InChIKey is NIEIDSDOAKFQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F2N5O6S/c1-6-8-37(9-7-2)30(41)22-14-21(15-25(16-22)44(33,42)43)29(40)34-26(13-20-11-23(31)17-24(32)12-20)27(38)18-36(5)35-28(39)10-19(3)4/h11-12,14-17,19,26-27,38H,6-10,13,18H2,1-5H3,(H,34,40)(H,35,39)(H2,33,42,43).

What are the key properties of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide has a molecular weight of 639.77 g/mol, XLogP of 2.59, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(3-methylbutanoylamino)amino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).