[(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-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate

C55H62F2N12O13 — CID 142615863

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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 142615863) has the molecular formula C55H62F2N12O13 and a molecular weight of 1137.17 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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate
• PubChem CID: 142615863
• Molecular Formula: C55H62F2N12O13
• Molecular Weight: 1137.17 g/mol
• Exact Mass: 1136.45
• 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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate
• SMILES: O=C1CCC(N2C(=O)c3c(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5)C[C@H]4C(=O)NCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)cccc3C2O)C(=O)N1
• InChI: InChI=1S/C55H62F2N12O13/c56-48(57)47-39(63-49(72)40-29-81-52(64-40)33-14-16-60-43(23-33)61-25-31-6-7-31)28-68(66-47)34-10-8-32(9-11-34)26-62-50(73)42-24-35(82-55(77)38-5-2-15-58-38)27-67(42)45(71)30-80-22-21-79-20-19-78-18-17-59-37-4-1-3-36-46(37)54(76)69(53(36)75)41-12-13-44(70)65-51(41)74/h1,3-4,8-11,14,16,23,28-29,31,35,38,41-42,48,53,58-59,75H,2,5-7,12-13,15,17-22,24-27,30H2,(H,60,61)(H,62,73)(H,63,72)(H,65,70,74)/t35-,38+,41?,42+,53?/m1/s1
• InChIKey: PPECSZBMRCWREB-FKKTYUMKSA-N
• XLogP: 3.23
• TPSA: 312.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.17
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	7
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-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate (CID 142615863) 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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate is O=C1CCC(N2C(=O)c3c(NCCOCCOCCOCC(=O)N4C[C@H](OC(=O)[C@@H]5CCCN5)C[C@H]4C(=O)NCc4ccc(-n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)cc4)cccc3C2O)C(=O)N1.

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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate?

The InChIKey is PPECSZBMRCWREB-FKKTYUMKSA-N. The full InChI is InChI=1S/C55H62F2N12O13/c56-48(57)47-39(63-49(72)40-29-81-52(64-40)33-14-16-60-43(23-33)61-25-31-6-7-31)28-68(66-47)34-10-8-32(9-11-34)26-62-50(73)42-24-35(82-55(77)38-5-2-15-58-38)27-67(42)45(71)30-80-22-21-79-20-19-78-18-17-59-37-4-1-3-36-46(37)54(76)69(53(36)75)41-12-13-44(70)65-51(41)74/h1,3-4,8-11,14,16,23,28-29,31,35,38,41-42,48,53,58-59,75H,2,5-7,12-13,15,17-22,24-27,30H2,(H,60,61)(H,62,73)(H,63,72)(H,65,70,74)/t35-,38+,41?,42+,53?/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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]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-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 1137.17 g/mol, XLogP of 3.23, 26 rotatable bonds, 7 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-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]acetyl]pyrrolidin-3-yl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 142615863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).