1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C96H141F6N15O18S3 — CID 162156847

About 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 162156847) has the molecular formula C96H141F6N15O18S3 and a molecular weight of 2003.46 g/mol. Its IUPAC name is 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 162156847
• Molecular Formula: C96H141F6N15O18S3
• Molecular Weight: 2003.46 g/mol
• Exact Mass: 2001.96
• IUPAC Name: 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• SMILES: CCCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(N)=O)cc(C(=O)N(CCC)CCC)c1)NS(=O)(=O)CC(C)C.CCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(N)=O)cc(C(=O)N(CCC)CCC)c1)NS(=O)(=O)CC(C)C.CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CC)NS(=O)(=O)CC(C)C)c1
• InChI: InChI=1S/C33H49F2N5O6S.C32H47F2N5O6S.C31H45F2N5O6S/c1-6-9-12-40(38-47(45,46)21-22(4)5)20-30(41)29(15-23-13-27(34)19-28(35)14-23)37-32(43)25-16-24(31(36)42)17-26(18-25)33(44)39(10-7-2)11-8-3;1-6-9-38(10-7-2)32(43)25-16-23(30(35)41)15-24(17-25)31(42)36-28(14-22-12-26(33)18-27(34)13-22)29(40)19-39(11-8-3)37-46(44,45)20-21(4)5;1-6-9-37(10-7-2)31(42)24-15-22(29(34)40)14-23(16-24)30(41)35-27(13-21-11-25(32)17-26(33)12-21)28(39)18-38(8-3)36-45(43,44)19-20(4)5/h13-14,16-19,22,29-30,38,41H,6-12,15,20-21H2,1-5H3,(H2,36,42)(H,37,43);12-13,15-18,21,28-29,37,40H,6-11,14,19-20H2,1-5H3,(H2,35,41)(H,36,42);11-12,14-17,20,27-28,36,39H,6-10,13,18-19H2,1-5H3,(H2,34,40)(H,35,41)
• InChIKey: ZLYBVIGLZXLTNE-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 486.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 57
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2003.46
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

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]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 162156847) is 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]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]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The canonical SMILES for 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(N)=O)cc(C(=O)N(CCC)CCC)c1)NS(=O)(=O)CC(C)C.CCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(N)=O)cc(C(=O)N(CCC)CCC)c1)NS(=O)(=O)CC(C)C.CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CC)NS(=O)(=O)CC(C)C)c1.

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

The InChIKey is ZLYBVIGLZXLTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49F2N5O6S.C32H47F2N5O6S.C31H45F2N5O6S/c1-6-9-12-40(38-47(45,46)21-22(4)5)20-30(41)29(15-23-13-27(34)19-28(35)14-23)37-32(43)25-16-24(31(36)42)17-26(18-25)33(44)39(10-7-2)11-8-3;1-6-9-38(10-7-2)32(43)25-16-23(30(35)41)15-24(17-25)31(42)36-28(14-22-12-26(33)18-27(34)13-22)29(40)19-39(11-8-3)37-46(44,45)20-21(4)5;1-6-9-37(10-7-2)31(42)24-15-22(29(34)40)14-23(16-24)30(41)35-27(13-21-11-25(32)17-26(33)12-21)28(39)18-38(8-3)36-45(43,44)19-20(4)5/h13-14,16-19,22,29-30,38,41H,6-12,15,20-21H2,1-5H3,(H2,36,42)(H,37,43);12-13,15-18,21,28-29,37,40H,6-11,14,19-20H2,1-5H3,(H2,35,41)(H,36,42);11-12,14-17,20,27-28,36,39H,6-10,13,18-19H2,1-5H3,(H2,34,40)(H,35,41).

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

1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 2003.46 g/mol, XLogP of 9.69, 57 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[butyl-(2-methylpropylsulfonylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropylsulfonylamino)-propylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 162156847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).