tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone

C55H62N10O8 — CID 159230499

About tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone

tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 159230499) has the molecular formula C55H62N10O8 and a molecular weight of 991.16 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone
• PubChem CID: 159230499
• Molecular Formula: C55H62N10O8
• Molecular Weight: 991.16 g/mol
• Exact Mass: 990.48
• IUPAC Name: tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone
• SMILES: CON=C1C[C@@H](c2noc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.CON=C1C[C@@H](c2noc([C@H]3CCCNC3)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
• InChI: InChI=1S/C30H35N5O5.C25H27N5O3/c1-30(2,3)39-29(37)34-16-8-11-23(18-34)27-31-26(33-40-27)25-17-24(32-38-4)19-35(25)28(36)22-14-12-21(13-15-22)20-9-6-5-7-10-20;1-32-28-21-14-22(23-27-24(33-29-23)20-8-5-13-26-15-20)30(16-21)25(31)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h5-7,9-10,12-15,23,25H,8,11,16-19H2,1-4H3;2-4,6-7,9-12,20,22,26H,5,8,13-16H2,1H3/t23-,25-;20-,22-/m00/s1
• InChIKey: KSVKJBGRTCMZTR-DAQDJJGFSA-N
• XLogP: 9.23
• TPSA: 203.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.16
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone?

The IUPAC name of tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone (CID 159230499) is tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone.

What is the SMILES notation for tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone?

The canonical SMILES for tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone is CON=C1C[C@@H](c2noc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.CON=C1C[C@@H](c2noc([C@H]3CCCNC3)n2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1.

What is the InChIKey of tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone?

The InChIKey is KSVKJBGRTCMZTR-DAQDJJGFSA-N. The full InChI is InChI=1S/C30H35N5O5.C25H27N5O3/c1-30(2,3)39-29(37)34-16-8-11-23(18-34)27-31-26(33-40-27)25-17-24(32-38-4)19-35(25)28(36)22-14-12-21(13-15-22)20-9-6-5-7-10-20;1-32-28-21-14-22(23-27-24(33-29-23)20-8-5-13-26-15-20)30(16-21)25(31)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h5-7,9-10,12-15,23,25H,8,11,16-19H2,1-4H3;2-4,6-7,9-12,20,22,26H,5,8,13-16H2,1H3/t23-,25-;20-,22-/m00/s1.

What are the key properties of tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone?

tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 991.16 g/mol, XLogP of 9.23, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate;[(2S)-4-methoxyimino-2-[5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 159230499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).