[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate

C61H71F2N13O14 — CID 138695778

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-[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-2-carboxylate

[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 138695778) has the molecular formula C61H71F2N13O14 and a molecular weight of 1248.31 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-[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-2-carboxylate.

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-[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-2-carboxylate
• PubChem CID: 138695778
• Molecular Formula: C61H71F2N13O14
• Molecular Weight: 1248.31 g/mol
• Exact Mass: 1247.52
• 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-[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-2-carboxylate
• SMILES: CC(C)(C)C(NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2)C[C@H]1C(=O)NCc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)cc1
• InChI: InChI=1S/C61H71F2N13O14/c1-61(2,3)51(71-48(78)33-88-25-24-87-23-22-86-21-20-65-40-7-4-6-39-49(40)58(83)76(57(39)82)44-15-16-47(77)72-55(44)81)59(84)74-30-38(90-60(85)41-8-5-18-64-41)27-45(74)54(80)68-29-35-11-13-37(14-12-35)75-31-42(50(73-75)52(62)63)69-53(79)43-32-89-56(70-43)36-17-19-66-46(26-36)67-28-34-9-10-34/h4,6-7,11-14,17,19,26,31-32,34,38,41,44-45,51-52,64-65H,5,8-10,15-16,18,20-25,27-30,33H2,1-3H3,(H,66,67)(H,68,80)(H,69,79)(H,71,78)(H,72,77,81)/t38-,41+,44?,45+,51?/m1/s1
• InChIKey: GXCRXLAPWXAMML-QPSHKXTFSA-N
• XLogP: 3.91
• TPSA: 337.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.31
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	7
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 [(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate?

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-[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-2-carboxylate (CID 138695778) 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-[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-2-carboxylate.

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-[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-2-carboxylate?

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-[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-2-carboxylate is CC(C)(C)C(NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2)C[C@H]1C(=O)NCc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)cc1.

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-[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-2-carboxylate?

The InChIKey is GXCRXLAPWXAMML-QPSHKXTFSA-N. The full InChI is InChI=1S/C61H71F2N13O14/c1-61(2,3)51(71-48(78)33-88-25-24-87-23-22-86-21-20-65-40-7-4-6-39-49(40)58(83)76(57(39)82)44-15-16-47(77)72-55(44)81)59(84)74-30-38(90-60(85)41-8-5-18-64-41)27-45(74)54(80)68-29-35-11-13-37(14-12-35)75-31-42(50(73-75)52(62)63)69-53(79)43-32-89-56(70-43)36-17-19-66-46(26-36)67-28-34-9-10-34/h4,6-7,11-14,17,19,26,31-32,34,38,41,44-45,51-52,64-65H,5,8-10,15-16,18,20-25,27-30,33H2,1-3H3,(H,66,67)(H,68,80)(H,69,79)(H,71,78)(H,72,77,81)/t38-,41+,44?,45+,51?/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-[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-2-carboxylate?

[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 1248.31 g/mol, XLogP of 3.91, 28 rotatable bonds, 7 hydrogen bond donors, and 21 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-[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-2-carboxylate is sourced from PubChem (CID 138695778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).