methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate

C24H45NO4 — CID 59971399

IUPACmethyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate
SMILESCCCCC[C@H](NC(=O)C(CC(C)C)[C@@H](/C=C/C(C)C)CCCCO)C(=O)OC
InChIInChI=1S/C24H45NO4/c1-7-8-9-13-22(24(28)29-6)25-23(27)21(17-19(4)5)20(12-10-11-16-26)15-14-18(2)3/h14-15,18-22,26H,7-13,16-17H2,1-6H3,(H,25,27)/b15-14+/t20-,21?,22+/m1/s1
InChIKeyVIIZHPBQKQFPHN-VTHAWZIBSA-N
MW411.63 g/mol
LogP4.88
Rot. Bonds16

About methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate

methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate (PubChem CID 59971399) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate
PubChem CID59971399
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Namemethyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate
SMILESCCCCC[C@H](NC(=O)C(CC(C)C)[C@@H](/C=C/C(C)C)CCCCO)C(=O)OC
InChIInChI=1S/C24H45NO4/c1-7-8-9-13-22(24(28)29-6)25-23(27)21(17-19(4)5)20(12-10-11-16-26)15-14-18(2)3/h14-15,18-22,26H,7-13,16-17H2,1-6H3,(H,25,27)/b15-14+/t20-,21?,22+/m1/s1
InChIKeyVIIZHPBQKQFPHN-VTHAWZIBSA-N
XLogP4.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate?
The IUPAC name of methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate (CID 59971399) is methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate.
What is the SMILES notation for methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate?
The canonical SMILES for methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate is CCCCC[C@H](NC(=O)C(CC(C)C)[C@@H](/C=C/C(C)C)CCCCO)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate?
The InChIKey is VIIZHPBQKQFPHN-VTHAWZIBSA-N. The full InChI is InChI=1S/C24H45NO4/c1-7-8-9-13-22(24(28)29-6)25-23(27)21(17-19(4)5)20(12-10-11-16-26)15-14-18(2)3/h14-15,18-22,26H,7-13,16-17H2,1-6H3,(H,25,27)/b15-14+/t20-,21?,22+/m1/s1.
What are the key properties of methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate?
methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate has a molecular weight of 411.63 g/mol, XLogP of 4.88, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E,2R,3R)-3-(4-hydroxybutyl)-6-methyl-2-(2-methylpropyl)hept-4-enoyl]amino]heptanoate is sourced from PubChem (CID 59971399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).