N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C43H45F3N6O9S3 — CID 175900990

About N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 175900990) has the molecular formula C43H45F3N6O9S3 and a molecular weight of 943.06 g/mol. Its IUPAC name is N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 175900990
• Molecular Formula: C43H45F3N6O9S3
• Molecular Weight: 943.06 g/mol
• Exact Mass: 942.24
• IUPAC Name: N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: CN(CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C43H45F3N6O9S3/c1-51(24-10-4-9-23-47-34-17-11-16-32-38(34)42(57)52(41(32)56)35-20-21-37(53)49-40(35)55)25-22-29(27-62-30-14-7-3-8-15-30)48-33-19-18-31(26-36(33)63(58,59)43(44,45)46)64(60,61)50-39(54)28-12-5-2-6-13-28/h2-3,5-8,11-19,26,29,35,47-48H,4,9-10,20-25,27H2,1H3,(H,50,54)(H,49,53,55)/t29-,35?/m1/s1
• InChIKey: DEBYRWNVGWLXFT-ZMLFZXNESA-N
• XLogP: 5.68
• TPSA: 208.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.06
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 175900990) is N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CN(CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is DEBYRWNVGWLXFT-ZMLFZXNESA-N. The full InChI is InChI=1S/C43H45F3N6O9S3/c1-51(24-10-4-9-23-47-34-17-11-16-32-38(34)42(57)52(41(32)56)35-20-21-37(53)49-40(35)55)25-22-29(27-62-30-14-7-3-8-15-30)48-33-19-18-31(26-36(33)63(58,59)43(44,45)46)64(60,61)50-39(54)28-12-5-2-6-13-28/h2-3,5-8,11-19,26,29,35,47-48H,4,9-10,20-25,27H2,1H3,(H,50,54)(H,49,53,55)/t29-,35?/m1/s1.

What are the key properties of N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 943.06 g/mol, XLogP of 5.68, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 175900990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).