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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate
C71H79F2N11O16 — CID 159260214
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)[C@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(-n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)cc1
InChIInChI=1S/C71H79F2N11O16/c1-71(2,3)61(78-58(87)41-97-32-31-96-30-29-95-28-26-75-51-12-7-11-50-59(51)67(91)84(66(50)90)53-22-23-57(86)79-64(53)89)68(92)82-38-49(100-69(93)54-13-8-27-81(54)70(94)99-39-44-9-5-4-6-10-44)35-55(82)63(88)76-36-43-17-20-48(21-18-43)83-37-46(60(80-83)62(72)73)34-56(85)52-40-98-65(77-52)45-24-25-74-47(33-45)19-16-42-14-15-42/h4-7,9-12,17-18,20-21,24-25,33,37,40,42,49,53-55,61-62,75H,8,13-16,19,22-23,26-32,34-36,38-39,41H2,1-3H3,(H,76,88)(H,78,87)(H,79,86,89)/t49-,53?,54+,55+,61-/m1/s1
InChIKeyALUFRCAIVCXIFS-MROACDKKSA-N
MW1380.47 g/mol
LogP6.65
Rot. Bonds31
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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 159260214) has the molecular formula C71H79F2N11O16 and a molecular weight of 1380.47 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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate |
|---|---|
| PubChem CID | 159260214 |
| Molecular Formula | C71H79F2N11O16 |
| Molecular Weight | 1380.47 g/mol |
| Exact Mass | 1379.57 |
| 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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate |
| SMILES | CC(C)(C)[C@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(-n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)cc1 |
| InChI | InChI=1S/C71H79F2N11O16/c1-71(2,3)61(78-58(87)41-97-32-31-96-30-29-95-28-26-75-51-12-7-11-50-59(51)67(91)84(66(50)90)53-22-23-57(86)79-64(53)89)68(92)82-38-49(100-69(93)54-13-8-27-81(54)70(94)99-39-44-9-5-4-6-10-44)35-55(82)63(88)76-36-43-17-20-48(21-18-43)83-37-46(60(80-83)62(72)73)34-56(85)52-40-98-65(77-52)45-24-25-74-47(33-45)19-16-42-14-15-42/h4-7,9-12,17-18,20-21,24-25,33,37,40,42,49,53-55,61-62,75H,8,13-16,19,22-23,26-32,34-36,38-39,41H2,1-3H3,(H,76,88)(H,78,87)(H,79,86,89)/t49-,53?,54+,55+,61-/m1/s1 |
| InChIKey | ALUFRCAIVCXIFS-MROACDKKSA-N |
| XLogP | 6.65 |
| TPSA | 331.43 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 100 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1380.47 |
| LogP ≤ 5 | 6.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 21 |
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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 159260214) 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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)[C@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(-n2cc(CC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)cc1.
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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is ALUFRCAIVCXIFS-MROACDKKSA-N. The full InChI is InChI=1S/C71H79F2N11O16/c1-71(2,3)61(78-58(87)41-97-32-31-96-30-29-95-28-26-75-51-12-7-11-50-59(51)67(91)84(66(50)90)53-22-23-57(86)79-64(53)89)68(92)82-38-49(100-69(93)54-13-8-27-81(54)70(94)99-39-44-9-5-4-6-10-44)35-55(82)63(88)76-36-43-17-20-48(21-18-43)83-37-46(60(80-83)62(72)73)34-56(85)52-40-98-65(77-52)45-24-25-74-47(33-45)19-16-42-14-15-42/h4-7,9-12,17-18,20-21,24-25,33,37,40,42,49,53-55,61-62,75H,8,13-16,19,22-23,26-32,34-36,38-39,41H2,1-3H3,(H,76,88)(H,78,87)(H,79,86,89)/t49-,53?,54+,55+,61-/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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 1380.47 g/mol, XLogP of 6.65, 31 rotatable bonds, 4 hydrogen bond donors, and 21 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-[(2S)-2-[[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 159260214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159260214 — identifiers, structure, computed properties (public domain)
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