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)-4-[ethyl-(3-methylbutanoylamino)amino]-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

C102H138F6N12O12 — CID 157309819

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)-4-[ethyl-(3-methylbutanoylamino)amino]-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-[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)-4-[ethyl-(3-methylbutanoylamino)amino]-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 (PubChem CID 157309819) has the molecular formula C102H138F6N12O12 and a molecular weight of 1838.29 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)-4-[ethyl-(3-methylbutanoylamino)amino]-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.

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)-4-[ethyl-(3-methylbutanoylamino)amino]-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
• PubChem CID: 157309819
• Molecular Formula: C102H138F6N12O12
• Molecular Weight: 1838.29 g/mol
• Exact Mass: 1837.05
• 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)-4-[ethyl-(3-methylbutanoylamino)amino]-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
• SMILES: C#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CC)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(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
• InChI: InChI=1S/C35H48F2N4O4.C34H46F2N4O4.C33H44F2N4O4/c1-7-11-14-41(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;1-7-11-38(12-8-2)33(43)26-15-23(9-3)14-25(19-26)32(42)36-29(18-24-16-27(34)20-28(35)17-24)30(40)21-39(10-4)37-31(41)13-22(5)6/h4,16-19,21-22,24,31-32,42H,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);3,14-17,19-20,22,29-30,40H,7-8,10-13,18,21H2,1-2,4-6H3,(H,36,42)(H,37,41)
• InChIKey: BCXGNJNJDJEPTL-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 305.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 51
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1838.29
LogP ≤ 5	14.10
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)-4-[ethyl-(3-methylbutanoylamino)amino]-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?

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)-4-[ethyl-(3-methylbutanoylamino)amino]-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 (CID 157309819) 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)-4-[ethyl-(3-methylbutanoylamino)amino]-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.

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)-4-[ethyl-(3-methylbutanoylamino)amino]-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?

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)-4-[ethyl-(3-methylbutanoylamino)amino]-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 is C#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CC)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(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.

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)-4-[ethyl-(3-methylbutanoylamino)amino]-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?

The InChIKey is BCXGNJNJDJEPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48F2N4O4.C34H46F2N4O4.C33H44F2N4O4/c1-7-11-14-41(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;1-7-11-38(12-8-2)33(43)26-15-23(9-3)14-25(19-26)32(42)36-29(18-24-16-27(34)20-28(35)17-24)30(40)21-39(10-4)37-31(41)13-22(5)6/h4,16-19,21-22,24,31-32,42H,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);3,14-17,19-20,22,29-30,40H,7-8,10-13,18,21H2,1-2,4-6H3,(H,36,42)(H,37,41).

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)-4-[ethyl-(3-methylbutanoylamino)amino]-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-[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)-4-[ethyl-(3-methylbutanoylamino)amino]-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 has a molecular weight of 1838.29 g/mol, XLogP of 14.10, 51 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)-4-[ethyl-(3-methylbutanoylamino)amino]-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 is sourced from PubChem (CID 157309819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).