N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid

C92H105Cl2F3N8O16 — CID 157384383

About N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid

N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid (PubChem CID 157384383) has the molecular formula C92H105Cl2F3N8O16 and a molecular weight of 1706.79 g/mol. Its IUPAC name is N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid
• PubChem CID: 157384383
• Molecular Formula: C92H105Cl2F3N8O16
• Molecular Weight: 1706.79 g/mol
• Exact Mass: 1704.70
• IUPAC Name: N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid
• SMILES: CC[C@H](CC(=O)CNC(=O)c1cc(O)cc(CC2=NCC(O)CC2)c1)c1cc(Cl)cc(C2(C#N)CCC2)c1.Cc1cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CC3)c2)cc(C(C)(C)C(F)(F)F)c1.N#CC1(c2cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c3cc(O)cc(CC4=NCC(O)CC4)c3)c2)CCCCC1
• InChI: InChI=1S/C32H36ClN3O6.C30H34ClN3O4.C30H35F3N2O6/c33-25-12-21(11-24(16-25)32(19-34)6-2-1-3-7-32)22(15-30(40)41)13-29(39)18-36-31(42)23-8-20(10-28(38)14-23)9-26-4-5-27(37)17-35-26;1-2-20(21-11-23(15-24(31)12-21)30(18-32)6-3-7-30)13-28(37)17-34-29(38)22-8-19(10-27(36)14-22)9-25-4-5-26(35)16-33-25;1-17-6-19(11-22(7-17)29(2,3)30(31,32)33)20(14-27(39)40)12-26(38)16-35-28(41)21-8-18(10-25(37)13-21)9-23-4-5-24(36)15-34-23/h8,10-12,14,16,22,27,37-38H,1-7,9,13,15,17-18H2,(H,36,42)(H,40,41);8,10-12,14-15,20,26,35-36H,2-7,9,13,16-17H2,1H3,(H,34,38);6-8,10-11,13,20,24,36-37H,4-5,9,12,14-16H2,1-3H3,(H,35,41)(H,39,40)/t22-,27?;20-,26?;20-,24?/m010/s1
• InChIKey: BLGKXBNTKNBSTG-MXBUEIIHSA-N
• XLogP: 14.49
• TPSA: 419.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1706.79
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid?

The IUPAC name of N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid (CID 157384383) is N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid.

What is the SMILES notation for N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid?

The canonical SMILES for N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid is CC[C@H](CC(=O)CNC(=O)c1cc(O)cc(CC2=NCC(O)CC2)c1)c1cc(Cl)cc(C2(C#N)CCC2)c1.Cc1cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CC3)c2)cc(C(C)(C)C(F)(F)F)c1.N#CC1(c2cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c3cc(O)cc(CC4=NCC(O)CC4)c3)c2)CCCCC1.

What is the InChIKey of N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid?

The InChIKey is BLGKXBNTKNBSTG-MXBUEIIHSA-N. The full InChI is InChI=1S/C32H36ClN3O6.C30H34ClN3O4.C30H35F3N2O6/c33-25-12-21(11-24(16-25)32(19-34)6-2-1-3-7-32)22(15-30(40)41)13-29(39)18-36-31(42)23-8-20(10-28(38)14-23)9-26-4-5-27(37)17-35-26;1-2-20(21-11-23(15-24(31)12-21)30(18-32)6-3-7-30)13-28(37)17-34-29(38)22-8-19(10-27(36)14-22)9-25-4-5-26(35)16-33-25;1-17-6-19(11-22(7-17)29(2,3)30(31,32)33)20(14-27(39)40)12-26(38)16-35-28(41)21-8-18(10-25(37)13-21)9-23-4-5-24(36)15-34-23/h8,10-12,14,16,22,27,37-38H,1-7,9,13,15,17-18H2,(H,36,42)(H,40,41);8,10-12,14-15,20,26,35-36H,2-7,9,13,16-17H2,1H3,(H,34,38);6-8,10-11,13,20,24,36-37H,4-5,9,12,14-16H2,1-3H3,(H,35,41)(H,39,40)/t22-,27?;20-,26?;20-,24?/m010/s1.

What are the key properties of N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid?

N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid has a molecular weight of 1706.79 g/mol, XLogP of 14.49, 32 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-[3-chloro-5-(1-cyanocyclobutyl)phenyl]-2-oxohexyl]-3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzamide;(3S)-3-[3-chloro-5-(1-cyanocyclohexyl)phenyl]-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoic acid;(3S)-6-[[3-hydroxy-5-[(3-hydroxy-2,3,4,5-tetrahydropyridin-6-yl)methyl]benzoyl]amino]-3-[3-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5-oxohexanoic acid is sourced from PubChem (CID 157384383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).