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

C58H66F2N12O14 — CID 138728199

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

[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate (PubChem CID 138728199) has the molecular formula C58H66F2N12O14 and a molecular weight of 1193.23 g/mol. Its IUPAC name is [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate
• PubChem CID: 138728199
• Molecular Formula: C58H66F2N12O14
• Molecular Weight: 1193.23 g/mol
• Exact Mass: 1192.48
• IUPAC Name: [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@H](C(=O)NCc2ccc(-n3cc(NC(=O)c4coc(-c5ccnc(NCC6CC6)c5)n4)c(C(F)F)n3)cc2)N(C(=O)[C@@H](NC(=O)COCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)(C)C)C1
• InChI: InChI=1S/C58H66F2N12O14/c1-32(73)86-37-25-43(52(77)64-27-34-10-12-36(13-11-34)71-29-40(48(69-71)50(59)60)65-51(76)41-30-85-54(66-41)35-16-17-62-44(24-35)63-26-33-8-9-33)70(28-37)57(81)49(58(2,3)4)67-46(75)31-84-23-22-83-21-20-82-19-18-61-39-7-5-6-38-47(39)56(80)72(55(38)79)42-14-15-45(74)68-53(42)78/h5-7,10-13,16-17,24,29-30,33,37,42-43,49-50,61H,8-9,14-15,18-23,25-28,31H2,1-4H3,(H,62,63)(H,64,77)(H,65,76)(H,67,75)(H,68,74,78)/t37-,42?,43+,49-/m1/s1
• InChIKey: XNVNVGGHXQUZJY-CDQQZBEOSA-N
• XLogP: 4.18
• TPSA: 325.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.23
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	6
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 [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate?

The IUPAC name of [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate (CID 138728199) is [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate.

What is the SMILES notation for [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate?

The canonical SMILES for [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate is CC(=O)O[C@@H]1C[C@@H](C(=O)NCc2ccc(-n3cc(NC(=O)c4coc(-c5ccnc(NCC6CC6)c5)n4)c(C(F)F)n3)cc2)N(C(=O)[C@@H](NC(=O)COCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(C)(C)C)C1.

What is the InChIKey of [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate?

The InChIKey is XNVNVGGHXQUZJY-CDQQZBEOSA-N. The full InChI is InChI=1S/C58H66F2N12O14/c1-32(73)86-37-25-43(52(77)64-27-34-10-12-36(13-11-34)71-29-40(48(69-71)50(59)60)65-51(76)41-30-85-54(66-41)35-16-17-62-44(24-35)63-26-33-8-9-33)70(28-37)57(81)49(58(2,3)4)67-46(75)31-84-23-22-83-21-20-82-19-18-61-39-7-5-6-38-47(39)56(80)72(55(38)79)42-14-15-45(74)68-53(42)78/h5-7,10-13,16-17,24,29-30,33,37,42-43,49-50,61H,8-9,14-15,18-23,25-28,31H2,1-4H3,(H,62,63)(H,64,77)(H,65,76)(H,67,75)(H,68,74,78)/t37-,42?,43+,49-/m1/s1.

What are the key properties of [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate?

[(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate has a molecular weight of 1193.23 g/mol, XLogP of 4.18, 27 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-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] acetate is sourced from PubChem (CID 138728199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).