1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C99H134F5N15O15 — CID 160589413

About 1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 160589413) has the molecular formula C99H134F5N15O15 and a molecular weight of 1869.24 g/mol. Its IUPAC name is 1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 160589413
• Molecular Formula: C99H134F5N15O15
• Molecular Weight: 1869.24 g/mol
• Exact Mass: 1868.01
• IUPAC Name: 1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-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)NC(=O)Cc1ccccc1.CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(C)cc(F)c2)C(O)CN(CC)NC(=O)C(C)C)c1.CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NC(=O)C(C)C)c1
• InChI: InChI=1S/C37H47F2N5O5.C32H46FN5O5.C30H41F2N5O5/c1-4-7-15-44(42-34(46)19-25-11-9-8-10-12-25)24-33(45)32(18-26-16-30(38)23-31(39)17-26)41-36(48)28-20-27(35(40)47)21-29(22-28)37(49)43(13-5-2)14-6-3;1-7-10-37(11-8-2)32(43)25-17-23(29(34)40)16-24(18-25)31(42)35-27(15-22-12-21(6)13-26(33)14-22)28(39)19-38(9-3)36-30(41)20(4)5;1-6-8-37(9-7-2)30(42)22-14-20(27(33)39)13-21(15-22)29(41)34-25(12-19-10-23(31)16-24(32)11-19)26(38)17-36(5)35-28(40)18(3)4/h8-12,16-17,20-23,32-33,45H,4-7,13-15,18-19,24H2,1-3H3,(H2,40,47)(H,41,48)(H,42,46);12-14,16-18,20,27-28,39H,7-11,15,19H2,1-6H3,(H2,34,40)(H,35,42)(H,36,41);10-11,13-16,18,25-26,38H,6-9,12,17H2,1-5H3,(H2,33,39)(H,34,41)(H,35,40)
• InChIKey: RCUSFEFTWHVNHH-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 435.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 50
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1869.24
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 160589413) is 1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

What is the SMILES notation for 1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The canonical SMILES for 1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-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)NC(=O)Cc1ccccc1.CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(C)cc(F)c2)C(O)CN(CC)NC(=O)C(C)C)c1.CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NC(=O)C(C)C)c1.

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

The InChIKey is RCUSFEFTWHVNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F2N5O5.C32H46FN5O5.C30H41F2N5O5/c1-4-7-15-44(42-34(46)19-25-11-9-8-10-12-25)24-33(45)32(18-26-16-30(38)23-31(39)17-26)41-36(48)28-20-27(35(40)47)21-29(22-28)37(49)43(13-5-2)14-6-3;1-7-10-37(11-8-2)32(43)25-17-23(29(34)40)16-24(18-25)31(42)35-27(15-22-12-21(6)13-26(33)14-22)28(39)19-38(9-3)36-30(41)20(4)5;1-6-8-37(9-7-2)30(42)22-14-20(27(33)39)13-21(15-22)29(41)34-25(12-19-10-23(31)16-24(32)11-19)26(38)17-36(5)35-28(40)18(3)4/h8-12,16-17,20-23,32-33,45H,4-7,13-15,18-19,24H2,1-3H3,(H2,40,47)(H,41,48)(H,42,46);12-14,16-18,20,27-28,39H,7-11,15,19H2,1-6H3,(H2,34,40)(H,35,42)(H,36,41);10-11,13-16,18,25-26,38H,6-9,12,17H2,1-5H3,(H2,33,39)(H,34,41)(H,35,40).

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

1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 1869.24 g/mol, XLogP of 10.26, 50 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[butyl-[(2-phenylacetyl)amino]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;1-N-[4-[ethyl-(2-methylpropanoylamino)amino]-1-(3-fluoro-5-methylphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 160589413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).