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

C35H66N4O3 — CID 142814110

About N-[1-[[(E,3S)-6-(dodecylamino)-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,3S)-6-(dodecylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 142814110) has the molecular formula C35H66N4O3 and a molecular weight of 590.94 g/mol. Its IUPAC name is N-[1-[[(E,3S)-6-(dodecylamino)-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,3S)-6-(dodecylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 142814110
• Molecular Formula: C35H66N4O3
• Molecular Weight: 590.94 g/mol
• Exact Mass: 590.51
• IUPAC Name: N-[1-[[(E,3S)-6-(dodecylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CCCCCCCCCCCCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C
• InChI: InChI=1S/C35H66N4O3/c1-10-11-12-13-14-15-16-17-18-20-23-36-33(40)29(8)25-31(26(2)3)38(9)35(42)32(27(4)5)37-34(41)30-22-19-21-24-39(30)28(6)7/h25-28,30-32H,10-24H2,1-9H3,(H,36,40)(H,37,41)/b29-25+/t30?,31-,32?/m1/s1
• InChIKey: SULCATAHSTZGLK-COTGTCPGSA-N
• XLogP: 6.86
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.94
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E,3S)-6-(dodecylamino)-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,3S)-6-(dodecylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 142814110) is N-[1-[[(E,3S)-6-(dodecylamino)-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,3S)-6-(dodecylamino)-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,3S)-6-(dodecylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CCCCCCCCCCCCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C.

What is the InChIKey of N-[1-[[(E,3S)-6-(dodecylamino)-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 SULCATAHSTZGLK-COTGTCPGSA-N. The full InChI is InChI=1S/C35H66N4O3/c1-10-11-12-13-14-15-16-17-18-20-23-36-33(40)29(8)25-31(26(2)3)38(9)35(42)32(27(4)5)37-34(41)30-22-19-21-24-39(30)28(6)7/h25-28,30-32H,10-24H2,1-9H3,(H,36,40)(H,37,41)/b29-25+/t30?,31-,32?/m1/s1.

What are the key properties of N-[1-[[(E,3S)-6-(dodecylamino)-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,3S)-6-(dodecylamino)-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 590.94 g/mol, XLogP of 6.86, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E,3S)-6-(dodecylamino)-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 142814110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).