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-[(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] (2S)-pyrrolidine-1,2-dicarboxylate

C69H77F2N13O16 — CID 138694952

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-[(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] (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-[(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] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 138694952) has the molecular formula C69H77F2N13O16 and a molecular weight of 1382.45 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-[(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] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 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-[(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] (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 138694952
• Molecular Formula: C69H77F2N13O16
• Molecular Weight: 1382.45 g/mol
• Exact Mass: 1381.56
• IUPAC Name: 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-[(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] (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)(C)[C@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C[C@H]1C(=O)NCc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)cc1
• InChI: InChI=1S/C69H77F2N13O16/c1-69(2,3)58(78-55(86)39-97-30-29-96-28-27-95-26-24-72-47-12-7-11-46-56(47)65(91)84(64(46)90)50-20-21-54(85)79-62(50)89)66(92)82-35-45(100-67(93)51-13-8-25-81(51)68(94)99-37-42-9-5-4-6-10-42)32-52(82)61(88)75-34-41-16-18-44(19-17-41)83-36-48(57(80-83)59(70)71)76-60(87)49-38-98-63(77-49)43-22-23-73-53(31-43)74-33-40-14-15-40/h4-7,9-12,16-19,22-23,31,36,38,40,45,50-52,58-59,72H,8,13-15,20-21,24-30,32-35,37,39H2,1-3H3,(H,73,74)(H,75,88)(H,76,87)(H,78,86)(H,79,85,89)/t45-,50?,51+,52+,58-/m1/s1
• InChIKey: PPVYBSRCMFIKTI-ZEEUMSOSSA-N
• XLogP: 5.96
• TPSA: 355.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1382.45
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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 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-[(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] (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-[(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] (2S)-pyrrolidine-1,2-dicarboxylate (CID 138694952) 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-[(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] (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-[(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] (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-[(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] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)[C@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)N1C[C@H](OC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)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 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-[(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] (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is PPVYBSRCMFIKTI-ZEEUMSOSSA-N. The full InChI is InChI=1S/C69H77F2N13O16/c1-69(2,3)58(78-55(86)39-97-30-29-96-28-27-95-26-24-72-47-12-7-11-46-56(47)65(91)84(64(46)90)50-20-21-54(85)79-62(50)89)66(92)82-35-45(100-67(93)51-13-8-25-81(51)68(94)99-37-42-9-5-4-6-10-42)32-52(82)61(88)75-34-41-16-18-44(19-17-41)83-36-48(57(80-83)59(70)71)76-60(87)49-38-98-63(77-49)43-22-23-73-53(31-43)74-33-40-14-15-40/h4-7,9-12,16-19,22-23,31,36,38,40,45,50-52,58-59,72H,8,13-15,20-21,24-30,32-35,37,39H2,1-3H3,(H,73,74)(H,75,88)(H,76,87)(H,78,86)(H,79,85,89)/t45-,50?,51+,52+,58-/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-[(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] (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-[(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] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 1382.45 g/mol, XLogP of 5.96, 30 rotatable bonds, 6 hydrogen bond donors, and 22 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-[(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] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 138694952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).