ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane

C30H49N3O4 — CID 159005859

About ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane

ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane (PubChem CID 159005859) has the molecular formula C30H49N3O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane
• PubChem CID: 159005859
• Molecular Formula: C30H49N3O4
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.37
• IUPAC Name: ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane
• SMILES: CC(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C26H39N3O4.C4H10/c1-6-33-26(32)20(4)16-23(19(2)3)28(5)24(30)17-27-25(31)22-14-10-11-15-29(22)18-21-12-8-7-9-13-21;1-4(2)3/h7-9,12-13,16,19,22-23H,6,10-11,14-15,17-18H2,1-5H3,(H,27,31);4H,1-3H3/b20-16+;/t22?,23-;/m1./s1
• InChIKey: JRXITCVBUWBGFJ-WDUOIBBOSA-N
• XLogP: 4.81
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
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 ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane?

The IUPAC name of ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane (CID 159005859) is ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane.

What is the SMILES notation for ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane?

The canonical SMILES for ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane is CC(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C1CCCCN1Cc1ccccc1.

What is the InChIKey of ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane?

The InChIKey is JRXITCVBUWBGFJ-WDUOIBBOSA-N. The full InChI is InChI=1S/C26H39N3O4.C4H10/c1-6-33-26(32)20(4)16-23(19(2)3)28(5)24(30)17-27-25(31)22-14-10-11-15-29(22)18-21-12-8-7-9-13-21;1-4(2)3/h7-9,12-13,16,19,22-23H,6,10-11,14-15,17-18H2,1-5H3,(H,27,31);4H,1-3H3/b20-16+;/t22?,23-;/m1./s1.

What are the key properties of ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane?

ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane has a molecular weight of 515.74 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane is sourced from PubChem (CID 159005859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).