[(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-2-carboxylate

C57H62F2N10O13 — CID 159037162

IUPAC[(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-2-carboxylate
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5)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
InChIInChI=1S/C57H62F2N10O13/c58-51(59)50-36(26-46(70)43-31-81-54(64-43)35-16-18-60-37(25-35)11-8-33-6-7-33)29-68(66-50)38-12-9-34(10-13-38)28-63-52(73)45-27-39(82-57(77)42-5-2-17-61-42)30-67(45)48(72)32-80-24-23-79-22-21-78-20-19-62-41-4-1-3-40-49(41)56(76)69(55(40)75)44-14-15-47(71)65-53(44)74/h1,3-4,9-10,12-13,16,18,25,29,31,33,39,42,44-45,51,61-62H,2,5-8,11,14-15,17,19-24,26-28,30,32H2,(H,63,73)(H,65,71,74)/t39-,42+,44?,45+/m1/s1
InChIKeyCQWFQDJAZQQMBI-BWCOBBAGSA-N
MW1133.18 g/mol
LogP4.07
Rot. Bonds27

About [(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-2-carboxylate

[(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-2-carboxylate (PubChem CID 159037162) has the molecular formula C57H62F2N10O13 and a molecular weight of 1133.18 g/mol. Its IUPAC name is [(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-2-carboxylate.

Molecular Properties

Compound Name[(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-2-carboxylate
PubChem CID159037162
Molecular FormulaC57H62F2N10O13
Molecular Weight1133.18 g/mol
Exact Mass1132.45
IUPAC Name[(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-2-carboxylate
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5)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
InChIInChI=1S/C57H62F2N10O13/c58-51(59)50-36(26-46(70)43-31-81-54(64-43)35-16-18-60-37(25-35)11-8-33-6-7-33)29-68(66-50)38-12-9-34(10-13-38)28-63-52(73)45-27-39(82-57(77)42-5-2-17-61-42)30-67(45)48(72)32-80-24-23-79-22-21-78-20-19-62-41-4-1-3-40-49(41)56(76)69(55(40)75)44-14-15-47(71)65-53(44)74/h1,3-4,9-10,12-13,16,18,25,29,31,33,39,42,44-45,51,61-62H,2,5-8,11,14-15,17,19-24,26-28,30,32H2,(H,63,73)(H,65,71,74)/t39-,42+,44?,45+/m1/s1
InChIKeyCQWFQDJAZQQMBI-BWCOBBAGSA-N
XLogP4.07
TPSA284.82 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.18
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(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-2-carboxylate with MolForge

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Related Compounds

N-[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]methylamino]methyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)pyridin-4-yl]-1,3-oxazole-4-carboxamide
CID 138727310
N-[3-(aminomethyl)-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)pyridin-4-yl]-1,3-oxazole-4-carboxamide
CID 138728015
N-[3-carbamoyl-1-[4-[[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethoxy]ethyl-methylamino]methyl]phenyl]pyrazol-4-yl]-2-pyridin-4-yl-1,3-oxazole-4-carboxamide
CID 138728213
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]ethoxy]ethylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 138728626
tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[1-[3-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyridin-2-yl]carbamate
CID 138694046
Cyclopropylmethyl-[4-[4-[[1-[4-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamic acid
CID 138694055
cyclopropylmethyl N-[4-[4-[[1-[4-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate
CID 138694056
tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)carbamate
CID 138694139
tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)carbamate
CID 138694173
[4-[4-[[3-carbamoyl-1-[4-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl] N-(2,2,2-trifluoroethyl)carbamate
CID 138694176
N-[3-carbamoyl-1-[4-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)pyridin-4-yl]-1,3-oxazole-4-carboxamide
CID 138694215
tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[3-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]propylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]pyridin-2-yl]-N-(2,2,2-trifluoroethyl)carbamate
CID 138694337

Frequently Asked Questions

What is the IUPAC name of [(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-2-carboxylate?
The IUPAC name of [(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-2-carboxylate (CID 159037162) is [(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-2-carboxylate.
What is the SMILES notation for [(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-2-carboxylate?
The canonical SMILES for [(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-2-carboxylate is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5)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 [(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-2-carboxylate?
The InChIKey is CQWFQDJAZQQMBI-BWCOBBAGSA-N. The full InChI is InChI=1S/C57H62F2N10O13/c58-51(59)50-36(26-46(70)43-31-81-54(64-43)35-16-18-60-37(25-35)11-8-33-6-7-33)29-68(66-50)38-12-9-34(10-13-38)28-63-52(73)45-27-39(82-57(77)42-5-2-17-61-42)30-67(45)48(72)32-80-24-23-79-22-21-78-20-19-62-41-4-1-3-40-49(41)56(76)69(55(40)75)44-14-15-47(71)65-53(44)74/h1,3-4,9-10,12-13,16,18,25,29,31,33,39,42,44-45,51,61-62H,2,5-8,11,14-15,17,19-24,26-28,30,32H2,(H,63,73)(H,65,71,74)/t39-,42+,44?,45+/m1/s1.
What are the key properties of [(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-2-carboxylate?
[(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-2-carboxylate has a molecular weight of 1133.18 g/mol, XLogP of 4.07, 27 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-2-carboxylate is sourced from PubChem (CID 159037162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).