N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C29H54N4O2 — CID 88892491

About N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 88892491) has the molecular formula C29H54N4O2 and a molecular weight of 490.78 g/mol. Its IUPAC name is N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 88892491
• Molecular Formula: C29H54N4O2
• Molecular Weight: 490.78 g/mol
• Exact Mass: 490.42
• IUPAC Name: N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C=C(NC(CC)CC)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C
• InChI: InChI=1S/C29H54N4O2/c1-12-24(13-2)30-23(10)22(9)18-26(19(3)4)32(11)29(35)27(20(5)6)31-28(34)25-16-14-15-17-33(25)21(7)8/h18-21,24-27,30H,10,12-17H2,1-9,11H3,(H,31,34)/b22-18+
• InChIKey: FRPFXDQPISIGIV-RELWKKBWSA-N
• XLogP: 5.11
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.78
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 88892491) is N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C=C(NC(CC)CC)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C.

What is the InChIKey of N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is FRPFXDQPISIGIV-RELWKKBWSA-N. The full InChI is InChI=1S/C29H54N4O2/c1-12-24(13-2)30-23(10)22(9)18-26(19(3)4)32(11)29(35)27(20(5)6)31-28(34)25-16-14-15-17-33(25)21(7)8/h18-21,24-27,30H,10,12-17H2,1-9,11H3,(H,31,34)/b22-18+.

What are the key properties of N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 490.78 g/mol, XLogP of 5.11, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(4E)-2,5-dimethyl-6-(pentan-3-ylamino)hepta-4,6-dien-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 88892491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).