4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C53H54F3N11O7 — CID 171800049

About 4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 171800049) has the molecular formula C53H54F3N11O7 and a molecular weight of 1014.08 g/mol. Its IUPAC name is 4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 171800049
• Molecular Formula: C53H54F3N11O7
• Molecular Weight: 1014.08 g/mol
• Exact Mass: 1013.42
• IUPAC Name: 4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@H]1C[C@H](C(=O)NCCCCC/C=C/2)N(C(=O)CCCC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1
• InChI: InChI=1S/C53H54F3N11O7/c54-53(55,56)34-18-22-58-41(25-34)61-48(70)32-12-10-31(11-13-32)45-44-46-33(28-60-47(44)57)8-4-2-1-3-5-21-59-49(71)40-27-36(67(46)63-45)29-65(40)43(69)9-6-7-30-19-23-64(24-20-30)35-14-15-37-38(26-35)52(74)66(51(37)73)39-16-17-42(68)62-50(39)72/h4,8,10-15,18,22,25-26,28,30,36,39-40H,1-3,5-7,9,16-17,19-21,23-24,27,29H2,(H2,57,60)(H,59,71)(H,58,61,70)(H,62,68,72)/b8-4+/t36-,39?,40+/m0/s1
• InChIKey: LNJVYNKKSWPCMR-UCXZRSCDSA-N
• XLogP: 6.68
• TPSA: 234.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.08
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 171800049) is 4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncc2c3c1c(-c1ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc1)nn3[C@H]1C[C@H](C(=O)NCCCCC/C=C/2)N(C(=O)CCCC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1.

What is the InChIKey of 4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is LNJVYNKKSWPCMR-UCXZRSCDSA-N. The full InChI is InChI=1S/C53H54F3N11O7/c54-53(55,56)34-18-22-58-41(25-34)61-48(70)32-12-10-31(11-13-32)45-44-46-33(28-60-47(44)57)8-4-2-1-3-5-21-59-49(71)40-27-36(67(46)63-45)29-65(40)43(69)9-6-7-30-19-23-64(24-20-30)35-14-15-37-38(26-35)52(74)66(51(37)73)39-16-17-42(68)62-50(39)72/h4,8,10-15,18,22,25-26,28,30,36,39-40H,1-3,5-7,9,16-17,19-21,23-24,27,29H2,(H2,57,60)(H,59,71)(H,58,61,70)(H,62,68,72)/b8-4+/t36-,39?,40+/m0/s1.

What are the key properties of 4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1014.08 g/mol, XLogP of 6.68, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R,13E)-18-amino-4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]butanoyl]-6-oxo-1,4,7,17,21-pentazatetracyclo[13.6.1.12,5.019,22]tricosa-13,15,17,19(22),20-pentaen-20-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 171800049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).