2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide

C34H64N2O11 — CID 59713296

About 2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide

2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide (PubChem CID 59713296) has the molecular formula C34H64N2O11 and a molecular weight of 676.89 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide.

Molecular Properties

• Compound Name: 2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide
• PubChem CID: 59713296
• Molecular Formula: C34H64N2O11
• Molecular Weight: 676.89 g/mol
• Exact Mass: 676.45
• IUPAC Name: 2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide
• SMILES: CC(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCNC(=O)C(N)C(C)C
• InChI: InChI=1S/C34H64N2O11/c1-21(2)32(46)20-31(45)19-30(44)17-26(40)11-6-10-25(39)16-29(43)18-28(42)15-24(38)9-5-8-23(37)14-27(41)12-7-13-36-34(47)33(35)22(3)4/h5-6,9,11,21-31,33,37-45H,7-8,10,12-20,35H2,1-4H3,(H,36,47)/b9-5+,11-6+
• InChIKey: CNKYBJHXVJFQQK-MPEOSAONSA-N
• XLogP: -0.04
• TPSA: 254.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.89
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide?

The IUPAC name of 2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide (CID 59713296) is 2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide.

What is the SMILES notation for 2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide?

The canonical SMILES for 2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide is CC(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCNC(=O)C(N)C(C)C.

What is the InChIKey of 2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide?

The InChIKey is CNKYBJHXVJFQQK-MPEOSAONSA-N. The full InChI is InChI=1S/C34H64N2O11/c1-21(2)32(46)20-31(45)19-30(44)17-26(40)11-6-10-25(39)16-29(43)18-28(42)15-24(38)9-5-8-23(37)14-27(41)12-7-13-36-34(47)33(35)22(3)4/h5-6,9,11,21-31,33,37-45H,7-8,10,12-20,35H2,1-4H3,(H,36,47)/b9-5+,11-6+.

What are the key properties of 2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide?

2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide has a molecular weight of 676.89 g/mol, XLogP of -0.04, 27 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methyl-N-[(8E,18E)-4,6,10,12,14,16,20,22,24-nonahydroxy-27-methyl-26-oxooctacosa-8,18-dienyl]butanamide is sourced from PubChem (CID 59713296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).