N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C36H66N6O4 — CID 163920166

About N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 163920166) has the molecular formula C36H66N6O4 and a molecular weight of 646.96 g/mol. Its IUPAC name is N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 163920166
• Molecular Formula: C36H66N6O4
• Molecular Weight: 646.96 g/mol
• Exact Mass: 646.51
• IUPAC Name: N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(C)(C)CN(C)C
• InChI: InChI=1S/C36H66N6O4/c1-24(2)29(21-26(5)33(45)42-20-16-18-27(42)31(43)37-22-36(9,10)23-39(11)12)40(13)34(46)30(35(6,7)8)38-32(44)28-17-14-15-19-41(28)25(3)4/h21,24-25,27-30H,14-20,22-23H2,1-13H3,(H,37,43)(H,38,44)/b26-21+/t27?,28?,29-,30?/m1/s1
• InChIKey: QZTDULASVDIYPI-LMYCVCEGSA-N
• XLogP: 3.90
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.96
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 163920166) is N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(C)(C)CN(C)C.

What is the InChIKey of N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is QZTDULASVDIYPI-LMYCVCEGSA-N. The full InChI is InChI=1S/C36H66N6O4/c1-24(2)29(21-26(5)33(45)42-20-16-18-27(42)31(43)37-22-36(9,10)23-39(11)12)40(13)34(46)30(35(6,7)8)38-32(44)28-17-14-15-19-41(28)25(3)4/h21,24-25,27-30H,14-20,22-23H2,1-13H3,(H,37,43)(H,38,44)/b26-21+/t27?,28?,29-,30?/m1/s1.

What are the key properties of N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 646.96 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E,3S)-6-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 163920166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).