(2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine

C36H70N6O4 — CID 161482481

About (2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine

(2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine (PubChem CID 161482481) has the molecular formula C36H70N6O4 and a molecular weight of 650.99 g/mol. Its IUPAC name is (2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine.

Molecular Properties

• Compound Name: (2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
• PubChem CID: 161482481
• Molecular Formula: C36H70N6O4
• Molecular Weight: 650.99 g/mol
• Exact Mass: 650.55
• IUPAC Name: (2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
• SMILES: CC(C)C.CC(C)N1CCCCC1.CCN(CC)CCN(C)C(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
• InChI: InChI=1S/C24H43N5O4.C8H17N.C4H10/c1-8-28(9-2)14-13-26(6)24(33)20-11-10-12-29(20)23(32)19(5)15-21(18(3)4)27(7)22(31)16-25-17-30;1-8(2)9-6-4-3-5-7-9;1-4(2)3/h15,17-18,20-21H,8-14,16H2,1-7H3,(H,25,30);8H,3-7H2,1-2H3;4H,1-3H3/b19-15+;;/t20-,21+;;/m0../s1
• InChIKey: WENXPTWKZNZVRU-RIKHEWDMSA-N
• XLogP: 4.50
• TPSA: 96.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.99
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine?

The IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine (CID 161482481) is (2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine.

What is the SMILES notation for (2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine?

The canonical SMILES for (2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine is CC(C)C.CC(C)N1CCCCC1.CCN(CC)CCN(C)C(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O.

What is the InChIKey of (2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine?

The InChIKey is WENXPTWKZNZVRU-RIKHEWDMSA-N. The full InChI is InChI=1S/C24H43N5O4.C8H17N.C4H10/c1-8-28(9-2)14-13-26(6)24(33)20-11-10-12-29(20)23(32)19(5)15-21(18(3)4)27(7)22(31)16-25-17-30;1-8(2)9-6-4-3-5-7-9;1-4(2)3/h15,17-18,20-21H,8-14,16H2,1-7H3,(H,25,30);8H,3-7H2,1-2H3;4H,1-3H3/b19-15+;;/t20-,21+;;/m0../s1.

What are the key properties of (2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine?

(2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine has a molecular weight of 650.99 g/mol, XLogP of 4.50, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine is sourced from PubChem (CID 161482481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).