1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

C105H136F6N12O12 — CID 158726823

About 1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (PubChem CID 158726823) has the molecular formula C105H136F6N12O12 and a molecular weight of 1872.30 g/mol. Its IUPAC name is 1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• PubChem CID: 158726823
• Molecular Formula: C105H136F6N12O12
• Molecular Weight: 1872.30 g/mol
• Exact Mass: 1871.03
• IUPAC Name: 1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• SMILES: C#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CCC)NC(=O)CC(C)C)cc(C(=O)N(CCC)CCC)c1.C#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CCCC)NC(=O)CC(C)C)cc(C(=O)N(CCC)CCC)c1.CC#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NC(=O)Cc2ccccc2)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C36H42F2N4O4.C35H48F2N4O4.C34H46F2N4O4/c1-5-11-26-16-28(22-29(17-26)36(46)42(14-6-2)15-7-3)35(45)39-32(20-27-18-30(37)23-31(38)19-27)33(43)24-41(4)40-34(44)21-25-12-9-8-10-13-25;1-7-11-14-41(39-33(43)15-24(5)6)23-32(42)31(20-26-18-29(36)22-30(37)19-26)38-34(44)27-16-25(10-4)17-28(21-27)35(45)40(12-8-2)13-9-3;1-7-11-39(12-8-2)34(44)27-16-24(10-4)15-26(20-27)33(43)37-30(19-25-17-28(35)21-29(36)18-25)31(41)22-40(13-9-3)38-32(42)14-23(5)6/h8-10,12-13,16-19,22-23,32-33,43H,6-7,14-15,20-21,24H2,1-4H3,(H,39,45)(H,40,44);4,16-19,21-22,24,31-32,42H,7-9,11-15,20,23H2,1-3,5-6H3,(H,38,44)(H,39,43);4,15-18,20-21,23,30-31,41H,7-9,11-14,19,22H2,1-3,5-6H3,(H,37,43)(H,38,42)
• InChIKey: IKPKLPDIJBQJQT-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 305.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 50
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1872.30
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (CID 158726823) is 1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is C#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CCC)NC(=O)CC(C)C)cc(C(=O)N(CCC)CCC)c1.C#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CCCC)NC(=O)CC(C)C)cc(C(=O)N(CCC)CCC)c1.CC#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NC(=O)Cc2ccccc2)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The InChIKey is IKPKLPDIJBQJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N4O4.C35H48F2N4O4.C34H46F2N4O4/c1-5-11-26-16-28(22-29(17-26)36(46)42(14-6-2)15-7-3)35(45)39-32(20-27-18-30(37)23-31(38)19-27)33(43)24-41(4)40-34(44)21-25-12-9-8-10-13-25;1-7-11-14-41(39-33(43)15-24(5)6)23-32(42)31(20-26-18-29(36)22-30(37)19-26)38-34(44)27-16-25(10-4)17-28(21-27)35(45)40(12-8-2)13-9-3;1-7-11-39(12-8-2)34(44)27-16-24(10-4)15-26(20-27)33(43)37-30(19-25-17-28(35)21-29(36)18-25)31(41)22-40(13-9-3)38-32(42)14-23(5)6/h8-10,12-13,16-19,22-23,32-33,43H,6-7,14-15,20-21,24H2,1-4H3,(H,39,45)(H,40,44);4,16-19,21-22,24,31-32,42H,7-9,11-15,20,23H2,1-3,5-6H3,(H,38,44)(H,39,43);4,15-18,20-21,23,30-31,41H,7-9,11-14,19,22H2,1-3,5-6H3,(H,37,43)(H,38,42).

What are the key properties of 1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide has a molecular weight of 1872.30 g/mol, XLogP of 14.30, 50 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[butyl-(3-methylbutanoylamino)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylbutanoylamino)-propylamino]butan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 158726823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).