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

C30H54N4O3 — CID 58650366

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

N-[(2S)-1-[[(E,3S)-6-(3,5-dimethylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 58650366) has the molecular formula C30H54N4O3 and a molecular weight of 518.79 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-6-(3,5-dimethylpiperidin-1-yl)-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-[(2S)-1-[[(E,3S)-6-(3,5-dimethylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 58650366
• Molecular Formula: C30H54N4O3
• Molecular Weight: 518.79 g/mol
• Exact Mass: 518.42
• IUPAC Name: N-[(2S)-1-[[(E,3S)-6-(3,5-dimethylpiperidin-1-yl)-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@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CC(C)CC(C)C1
• InChI: InChI=1S/C30H54N4O3/c1-19(2)26(16-24(9)29(36)33-17-22(7)15-23(8)18-33)32(10)30(37)27(20(3)4)31-28(35)25-13-11-12-14-34(25)21(5)6/h16,19-23,25-27H,11-15,17-18H2,1-10H3,(H,31,35)/b24-16+/t22?,23?,25?,26-,27+/m1/s1
• InChIKey: KDEGLGUEHJVPRX-WQKILTIFSA-N
• XLogP: 4.32
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.79
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,3S)-6-(3,5-dimethylpiperidin-1-yl)-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-[(2S)-1-[[(E,3S)-6-(3,5-dimethylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 58650366) is N-[(2S)-1-[[(E,3S)-6-(3,5-dimethylpiperidin-1-yl)-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-[(2S)-1-[[(E,3S)-6-(3,5-dimethylpiperidin-1-yl)-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-[(2S)-1-[[(E,3S)-6-(3,5-dimethylpiperidin-1-yl)-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@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CC(C)CC(C)C1.

What is the InChIKey of N-[(2S)-1-[[(E,3S)-6-(3,5-dimethylpiperidin-1-yl)-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 KDEGLGUEHJVPRX-WQKILTIFSA-N. The full InChI is InChI=1S/C30H54N4O3/c1-19(2)26(16-24(9)29(36)33-17-22(7)15-23(8)18-33)32(10)30(37)27(20(3)4)31-28(35)25-13-11-12-14-34(25)21(5)6/h16,19-23,25-27H,11-15,17-18H2,1-10H3,(H,31,35)/b24-16+/t22?,23?,25?,26-,27+/m1/s1.

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

N-[(2S)-1-[[(E,3S)-6-(3,5-dimethylpiperidin-1-yl)-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 518.79 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(E,3S)-6-(3,5-dimethylpiperidin-1-yl)-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 58650366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).