1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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

C63H66F2N12O15 — CID 155680612

IUPAC1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5C(=O)OCc5ccccc5)C[C@H]4C(=O)NCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C63H66F2N12O15/c64-55(65)54-45(70-56(80)46-35-90-59(71-46)40-19-20-67-50(28-40)68-30-37-11-12-37)33-76(73-54)41-15-13-38(14-16-41)31-69-57(81)49-29-42(92-62(85)48-10-5-22-74(48)63(86)91-34-39-6-2-1-3-7-39)32-75(49)52(79)36-89-27-26-88-25-24-87-23-21-66-44-9-4-8-43-53(44)61(84)77(60(43)83)47-17-18-51(78)72-58(47)82/h1-4,6-9,13-16,19-20,28,33,35,37,42,47-49,55,66H,5,10-12,17-18,21-27,29-32,34,36H2,(H,67,68)(H,69,81)(H,70,80)(H,72,78,82)/t42-,47?,48+,49+/m1/s1
InChIKeyHWGRGZTVYYCFIU-KMZAPQEBSA-N
MW1269.29 g/mol
LogP5.43
Rot. Bonds28

About 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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 155680612) has the molecular formula C63H66F2N12O15 and a molecular weight of 1269.29 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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 Name1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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 CID155680612
Molecular FormulaC63H66F2N12O15
Molecular Weight1269.29 g/mol
Exact Mass1268.47
IUPAC Name1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5C(=O)OCc5ccccc5)C[C@H]4C(=O)NCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C63H66F2N12O15/c64-55(65)54-45(70-56(80)46-35-90-59(71-46)40-19-20-67-50(28-40)68-30-37-11-12-37)33-76(73-54)41-15-13-38(14-16-41)31-69-57(81)49-29-42(92-62(85)48-10-5-22-74(48)63(86)91-34-39-6-2-1-3-7-39)32-75(49)52(79)36-89-27-26-88-25-24-87-23-21-66-44-9-4-8-43-53(44)61(84)77(60(43)83)47-17-18-51(78)72-58(47)82/h1-4,6-9,13-16,19-20,28,33,35,37,42,47-49,55,66H,5,10-12,17-18,21-27,29-32,34,36H2,(H,67,68)(H,69,81)(H,70,80)(H,72,78,82)/t42-,47?,48+,49+/m1/s1
InChIKeyHWGRGZTVYYCFIU-KMZAPQEBSA-N
XLogP5.43
TPSA326.39 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.29
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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 155680612) is 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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(NC(=O)c6coc(-c7ccnc(NCC8CC8)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-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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 HWGRGZTVYYCFIU-KMZAPQEBSA-N. The full InChI is InChI=1S/C63H66F2N12O15/c64-55(65)54-45(70-56(80)46-35-90-59(71-46)40-19-20-67-50(28-40)68-30-37-11-12-37)33-76(73-54)41-15-13-38(14-16-41)31-69-57(81)49-29-42(92-62(85)48-10-5-22-74(48)63(86)91-34-39-6-2-1-3-7-39)32-75(49)52(79)36-89-27-26-88-25-24-87-23-21-66-44-9-4-8-43-53(44)61(84)77(60(43)83)47-17-18-51(78)72-58(47)82/h1-4,6-9,13-16,19-20,28,33,35,37,42,47-49,55,66H,5,10-12,17-18,21-27,29-32,34,36H2,(H,67,68)(H,69,81)(H,70,80)(H,72,78,82)/t42-,47?,48+,49+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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 1269.29 g/mol, XLogP of 5.43, 28 rotatable bonds, 5 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-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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 155680612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).