N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C37H54N4O4 — CID 21032196

About N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 21032196) has the molecular formula C37H54N4O4 and a molecular weight of 618.86 g/mol. Its IUPAC name is N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 21032196
• Molecular Formula: C37H54N4O4
• Molecular Weight: 618.86 g/mol
• Exact Mass: 618.41
• IUPAC Name: N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NC(c1ccccc1)C(O)c1ccccc1
• InChI: InChI=1S/C37H54N4O4/c1-24(2)31(40(8)37(45)32(25(3)4)38-36(44)30-21-15-16-22-41(30)26(5)6)23-27(7)35(43)39-33(28-17-11-9-12-18-28)34(42)29-19-13-10-14-20-29/h9-14,17-20,23-26,30-34,42H,15-16,21-22H2,1-8H3,(H,38,44)(H,39,43)/b27-23+
• InChIKey: UIGLJWMGICBETI-SLEBQGDGSA-N
• XLogP: 5.41
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.86
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 21032196) is N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NC(c1ccccc1)C(O)c1ccccc1.

What is the InChIKey of N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is UIGLJWMGICBETI-SLEBQGDGSA-N. The full InChI is InChI=1S/C37H54N4O4/c1-24(2)31(40(8)37(45)32(25(3)4)38-36(44)30-21-15-16-22-41(30)26(5)6)23-27(7)35(43)39-33(28-17-11-9-12-18-28)34(42)29-19-13-10-14-20-29/h9-14,17-20,23-26,30-34,42H,15-16,21-22H2,1-8H3,(H,38,44)(H,39,43)/b27-23+.

What are the key properties of N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 618.86 g/mol, XLogP of 5.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E)-6-[(2-hydroxy-1,2-diphenylethyl)amino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 21032196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).