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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate

C53H62F2N10O10 — CID 138694484

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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 138694484) has the molecular formula C53H62F2N10O10 and a molecular weight of 1037.13 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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 138694484
• Molecular Formula: C53H62F2N10O10
• Molecular Weight: 1037.13 g/mol
• Exact Mass: 1036.46
• 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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H](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)C(C)(C)C
• InChI: InChI=1S/C53H62F2N10O10/c1-52(2,3)43(61-50(70)75-53(4,5)6)48(68)64-27-36(74-49(69)39-13-10-22-63(39)51(71)73-29-33-11-8-7-9-12-33)24-40(64)46(67)58-26-32-16-18-35(19-17-32)65-28-37(42(62-65)44(54)55)59-45(66)38-30-72-47(60-38)34-20-21-56-41(23-34)57-25-31-14-15-31/h7-9,11-12,16-21,23,28,30-31,36,39-40,43-44H,10,13-15,22,24-27,29H2,1-6H3,(H,56,57)(H,58,67)(H,59,66)(H,61,70)/t36-,39+,40+,43-/m1/s1
• InChIKey: LCBMKXHWBQAFCZ-QRBJFNNFSA-N
• XLogP: 7.80
• TPSA: 241.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.13
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 138694484) 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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N[C@H](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)C(C)(C)C.

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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is LCBMKXHWBQAFCZ-QRBJFNNFSA-N. The full InChI is InChI=1S/C53H62F2N10O10/c1-52(2,3)43(61-50(70)75-53(4,5)6)48(68)64-27-36(74-49(69)39-13-10-22-63(39)51(71)73-29-33-11-8-7-9-12-33)24-40(64)46(67)58-26-32-16-18-35(19-17-32)65-28-37(42(62-65)44(54)55)59-45(66)38-30-72-47(60-38)34-20-21-56-41(23-34)57-25-31-14-15-31/h7-9,11-12,16-21,23,28,30-31,36,39-40,43-44H,10,13-15,22,24-27,29H2,1-6H3,(H,56,57)(H,58,67)(H,59,66)(H,61,70)/t36-,39+,40+,43-/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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 1037.13 g/mol, XLogP of 7.80, 17 rotatable bonds, 4 hydrogen bond donors, and 15 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)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 138694484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).