N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide

C52H74N10O8 — CID 90833194

About N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide

N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide (PubChem CID 90833194) has the molecular formula C52H74N10O8 and a molecular weight of 967.23 g/mol. Its IUPAC name is N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
• PubChem CID: 90833194
• Molecular Formula: C52H74N10O8
• Molecular Weight: 967.23 g/mol
• Exact Mass: 966.57
• IUPAC Name: N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide
• SMILES: Cc1cc(OCCCC2CCN(C(=O)N=C(N)C(C)(C)CCC(C)c3noc(N4CCC(CCCOc5ccc(C(=O)NC6CCN(C)C6=O)c(C)c5)CC4)n3)CC2)ccc1C(=O)NC1CCNC1=O
• InChI: InChI=1S/C52H74N10O8/c1-33(44-57-51(70-59-44)62-27-19-37(20-28-62)10-8-30-69-39-12-14-41(35(3)32-39)46(64)56-43-21-24-60(6)48(43)66)15-22-52(4,5)49(53)58-50(67)61-25-17-36(18-26-61)9-7-29-68-38-11-13-40(34(2)31-38)45(63)55-42-16-23-54-47(42)65/h11-14,31-33,36-37,42-43H,7-10,15-30H2,1-6H3,(H,54,65)(H,55,63)(H,56,64)(H2,53,58,67)
• InChIKey: JNKKNSSJGUYRDU-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 226.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.23
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide?

The IUPAC name of N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide (CID 90833194) is N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide?

The canonical SMILES for N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide is Cc1cc(OCCCC2CCN(C(=O)N=C(N)C(C)(C)CCC(C)c3noc(N4CCC(CCCOc5ccc(C(=O)NC6CCN(C)C6=O)c(C)c5)CC4)n3)CC2)ccc1C(=O)NC1CCNC1=O.

What is the InChIKey of N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide?

The InChIKey is JNKKNSSJGUYRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H74N10O8/c1-33(44-57-51(70-59-44)62-27-19-37(20-28-62)10-8-30-69-39-12-14-41(35(3)32-39)46(64)56-43-21-24-60(6)48(43)66)15-22-52(4,5)49(53)58-50(67)61-25-17-36(18-26-61)9-7-29-68-38-11-13-40(34(2)31-38)45(63)55-42-16-23-54-47(42)65/h11-14,31-33,36-37,42-43H,7-10,15-30H2,1-6H3,(H,54,65)(H,55,63)(H,56,64)(H2,53,58,67).

What are the key properties of N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide?

N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide has a molecular weight of 967.23 g/mol, XLogP of 6.30, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-2,2-dimethyl-5-[5-[4-[3-[3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]hexylidene]-4-[3-[3-methyl-4-[(2-oxopyrrolidin-3-yl)carbamoyl]phenoxy]propyl]piperidine-1-carboxamide is sourced from PubChem (CID 90833194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).