1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate

C65H68F2N10O15 — CID 159037163

About 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 159037163) has the molecular formula C65H68F2N10O15 and a molecular weight of 1267.31 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 159037163
• Molecular Formula: C65H68F2N10O15
• Molecular Weight: 1267.31 g/mol
• Exact Mass: 1266.48
• IUPAC Name: 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5C(=O)OCc5ccccc5)C[C@H]4C(=O)NCc4ccc(-n5cc(CC(=O)c6coc(-c7ccnc(CCC8CC8)c7)n6)c(C(F)F)n5)cc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C65H68F2N10O15/c66-58(67)57-43(31-53(78)49-37-90-61(71-49)42-21-22-68-44(30-42)16-13-39-11-12-39)34-76(73-57)45-17-14-40(15-18-45)33-70-59(81)52-32-46(92-64(85)51-10-5-24-74(51)65(86)91-36-41-6-2-1-3-7-41)35-75(52)55(80)38-89-29-28-88-27-26-87-25-23-69-48-9-4-8-47-56(48)63(84)77(62(47)83)50-19-20-54(79)72-60(50)82/h1-4,6-9,14-15,17-18,21-22,30,34,37,39,46,50-52,58,69H,5,10-13,16,19-20,23-29,31-33,35-36,38H2,(H,70,81)(H,72,79,82)/t46-,50?,51+,52+/m1/s1
• InChIKey: PJHNUTVZGVIBDR-KEGDIXGKSA-N
• XLogP: 6.12
• TPSA: 302.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.31
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 159037163) is 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5C(=O)OCc5ccccc5)C[C@H]4C(=O)NCc4ccc(-n5cc(CC(=O)c6coc(-c7ccnc(CCC8CC8)c7)n6)c(C(F)F)n5)cc4)c3C2=O)C(=O)N1.

What is the InChIKey of 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is PJHNUTVZGVIBDR-KEGDIXGKSA-N. The full InChI is InChI=1S/C65H68F2N10O15/c66-58(67)57-43(31-53(78)49-37-90-61(71-49)42-21-22-68-44(30-42)16-13-39-11-12-39)34-76(73-57)45-17-14-40(15-18-45)33-70-59(81)52-32-46(92-64(85)51-10-5-24-74(51)65(86)91-36-41-6-2-1-3-7-41)35-75(52)55(80)38-89-29-28-88-27-26-87-25-23-69-48-9-4-8-47-56(48)63(84)77(62(47)83)50-19-20-54(79)72-60(50)82/h1-4,6-9,14-15,17-18,21-22,30,34,37,39,46,50-52,58,69H,5,10-13,16,19-20,23-29,31-33,35-36,38H2,(H,70,81)(H,72,79,82)/t46-,50?,51+,52+/m1/s1.

What are the key properties of 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 1267.31 g/mol, XLogP of 6.12, 29 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 159037163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).