[(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate

C54H57F2N9O13 — CID 147393172

IUPAC[(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)NCc2ccc(-n3cc(NC(=O)c4coc(-c5ccnc(CCC6CC6)c5)n4)c(C(F)F)n3)cc2)N(C(=O)COCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C54H57F2N9O13/c1-31(66)78-38-25-43(63(27-38)45(68)30-76-23-22-75-21-20-74-19-3-5-34-4-2-6-39-46(34)54(73)65(53(39)72)42-15-16-44(67)61-51(42)71)50(70)58-26-33-10-13-37(14-11-33)64-28-40(47(62-64)48(55)56)59-49(69)41-29-77-52(60-41)35-17-18-57-36(24-35)12-9-32-7-8-32/h2,4,6,10-11,13-14,17-18,24,28-29,32,38,42-43,48H,3,5,7-9,12,15-16,19-23,25-27,30H2,1H3,(H,58,70)(H,59,69)(H,61,67,71)/t38-,42?,43+/m1/s1
InChIKeyDNHBMOYQIALNDG-ZBPJZUHLSA-N
MW1078.10 g/mol
LogP4.69
Rot. Bonds25

About [(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate

[(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate (PubChem CID 147393172) has the molecular formula C54H57F2N9O13 and a molecular weight of 1078.10 g/mol. Its IUPAC name is [(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate
PubChem CID147393172
Molecular FormulaC54H57F2N9O13
Molecular Weight1078.10 g/mol
Exact Mass1077.40
IUPAC Name[(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)NCc2ccc(-n3cc(NC(=O)c4coc(-c5ccnc(CCC6CC6)c5)n4)c(C(F)F)n3)cc2)N(C(=O)COCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C54H57F2N9O13/c1-31(66)78-38-25-43(63(27-38)45(68)30-76-23-22-75-21-20-74-19-3-5-34-4-2-6-39-46(34)54(73)65(53(39)72)42-15-16-44(67)61-51(42)71)50(70)58-26-33-10-13-37(14-11-33)64-28-40(47(62-64)48(55)56)59-49(69)41-29-77-52(60-41)35-17-18-57-36(24-35)12-9-32-7-8-32/h2,4,6,10-11,13-14,17-18,24,28-29,32,38,42-43,48H,3,5,7-9,12,15-16,19-23,25-27,30H2,1H3,(H,58,70)(H,59,69)(H,61,67,71)/t38-,42?,43+/m1/s1
InChIKeyDNHBMOYQIALNDG-ZBPJZUHLSA-N
XLogP4.69
TPSA272.79 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.10
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate (CID 147393172) is [(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(=O)NCc2ccc(-n3cc(NC(=O)c4coc(-c5ccnc(CCC6CC6)c5)n4)c(C(F)F)n3)cc2)N(C(=O)COCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of [(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate?
The InChIKey is DNHBMOYQIALNDG-ZBPJZUHLSA-N. The full InChI is InChI=1S/C54H57F2N9O13/c1-31(66)78-38-25-43(63(27-38)45(68)30-76-23-22-75-21-20-74-19-3-5-34-4-2-6-39-46(34)54(73)65(53(39)72)42-15-16-44(67)61-51(42)71)50(70)58-26-33-10-13-37(14-11-33)64-28-40(47(62-64)48(55)56)59-49(69)41-29-77-52(60-41)35-17-18-57-36(24-35)12-9-32-7-8-32/h2,4,6,10-11,13-14,17-18,24,28-29,32,38,42-43,48H,3,5,7-9,12,15-16,19-23,25-27,30H2,1H3,(H,58,70)(H,59,69)(H,61,67,71)/t38-,42?,43+/m1/s1.
What are the key properties of [(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate?
[(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate has a molecular weight of 1078.10 g/mol, XLogP of 4.69, 25 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[[4-[4-[[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-1-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 147393172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).