(2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C63H66F2N12O15 — CID 155251046

About (2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 155251046) has the molecular formula C63H66F2N12O15 and a molecular weight of 1269.29 g/mol. Its IUPAC name is (2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
• PubChem CID: 155251046
• Molecular Formula: C63H66F2N12O15
• Molecular Weight: 1269.29 g/mol
• Exact Mass: 1268.47
• IUPAC Name: (2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H]([C@]5(C(=O)O)CCCN5C(=O)OCc5ccccc5)C[C@H]4C(=O)NCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C63H66F2N12O15/c64-54(65)53-45(70-55(80)46-35-91-58(71-46)40-18-20-67-49(28-40)68-30-37-10-11-37)33-76(73-53)42-14-12-38(13-15-42)31-69-56(81)48-29-41(63(61(85)86)19-5-22-75(63)62(87)92-34-39-6-2-1-3-7-39)32-74(48)51(79)36-90-27-26-89-25-24-88-23-21-66-44-9-4-8-43-52(44)60(84)77(59(43)83)47-16-17-50(78)72-57(47)82/h1-4,6-9,12-15,18,20,28,33,35,37,41,47-48,54,66H,5,10-11,16-17,19,21-27,29-32,34,36H2,(H,67,68)(H,69,81)(H,70,80)(H,85,86)(H,72,78,82)/t41-,47?,48+,63+/m1/s1
• InChIKey: GWIKYPWGGPIIRR-UPKOWBNRSA-N
• XLogP: 5.59
• TPSA: 337.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1269.29
LogP ≤ 5	5.59
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 (2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 155251046) is (2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCC(=O)N4C[C@H]([C@]5(C(=O)O)CCCN5C(=O)OCc5ccccc5)C[C@H]4C(=O)NCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)c3C2=O)C(=O)N1.

What is the InChIKey of (2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?

The InChIKey is GWIKYPWGGPIIRR-UPKOWBNRSA-N. The full InChI is InChI=1S/C63H66F2N12O15/c64-54(65)53-45(70-55(80)46-35-91-58(71-46)40-18-20-67-49(28-40)68-30-37-10-11-37)33-76(73-53)42-14-12-38(13-15-42)31-69-56(81)48-29-41(63(61(85)86)19-5-22-75(63)62(87)92-34-39-6-2-1-3-7-39)32-74(48)51(79)36-90-27-26-89-25-24-88-23-21-66-44-9-4-8-43-52(44)60(84)77(59(43)83)47-16-17-50(78)72-57(47)82/h1-4,6-9,12-15,18,20,28,33,35,37,41,47-48,54,66H,5,10-11,16-17,19,21-27,29-32,34,36H2,(H,67,68)(H,69,81)(H,70,80)(H,85,86)(H,72,78,82)/t41-,47?,48+,63+/m1/s1.

What are the key properties of (2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?

(2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 1269.29 g/mol, XLogP of 5.59, 28 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155251046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).