(2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid

C61H71F2N13O14 — CID 138695772

About (2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid

(2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid (PubChem CID 138695772) has the molecular formula C61H71F2N13O14 and a molecular weight of 1248.31 g/mol. Its IUPAC name is (2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid
• PubChem CID: 138695772
• Molecular Formula: C61H71F2N13O14
• Molecular Weight: 1248.31 g/mol
• Exact Mass: 1247.52
• IUPAC Name: (2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid
• SMILES: CN(C(=O)[C@@H]1C[C@@H](N2CCC[C@H]2C(=O)O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)C)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(C)C5CC5)c4)n3)c(C(F)F)n2)cc1
• InChI: InChI=1S/C61H71F2N13O14/c1-61(2,3)51(68-48(78)33-89-27-26-88-25-24-87-23-21-64-40-9-6-8-39-49(40)58(83)76(56(39)81)43-17-18-47(77)69-54(43)80)59(84)74-30-38(73-22-7-10-44(73)60(85)86)29-45(74)57(82)72(5)36-13-15-37(16-14-36)75-31-41(50(70-75)52(62)63)66-53(79)42-32-90-55(67-42)34-19-20-65-46(28-34)71(4)35-11-12-35/h6,8-9,13-16,19-20,28,31-32,35,38,43-45,51-52,64H,7,10-12,17-18,21-27,29-30,33H2,1-5H3,(H,66,79)(H,68,78)(H,85,86)(H,69,77,80)/t38-,43?,44+,45+,51-/m1/s1
• InChIKey: BBRPMNQNWDCFAS-RCNWYRNASA-N
• XLogP: 4.29
• TPSA: 322.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.31
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	5
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 (2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid (CID 138695772) is (2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid is CN(C(=O)[C@@H]1C[C@@H](N2CCC[C@H]2C(=O)O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(C)(C)C)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(C)C5CC5)c4)n3)c(C(F)F)n2)cc1.

What is the InChIKey of (2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid?

The InChIKey is BBRPMNQNWDCFAS-RCNWYRNASA-N. The full InChI is InChI=1S/C61H71F2N13O14/c1-61(2,3)51(68-48(78)33-89-27-26-88-25-24-87-23-21-64-40-9-6-8-39-49(40)58(83)76(56(39)81)43-17-18-47(77)69-54(43)80)59(84)74-30-38(73-22-7-10-44(73)60(85)86)29-45(74)57(82)72(5)36-13-15-37(16-14-36)75-31-41(50(70-75)52(62)63)66-53(79)42-32-90-55(67-42)34-19-20-65-46(28-34)71(4)35-11-12-35/h6,8-9,13-16,19-20,28,31-32,35,38,43-45,51-52,64H,7,10-12,17-18,21-27,29-30,33H2,1-5H3,(H,66,79)(H,68,78)(H,85,86)(H,69,77,80)/t38-,43?,44+,45+,51-/m1/s1.

What are the key properties of (2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid?

(2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid has a molecular weight of 1248.31 g/mol, XLogP of 4.29, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3R,5S)-5-[[4-[4-[[2-[2-[cyclopropyl(methyl)amino]-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]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138695772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).