(2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide

C28H49NO5 — CID 158244020

About (2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide

(2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide (PubChem CID 158244020) has the molecular formula C28H49NO5 and a molecular weight of 479.70 g/mol. Its IUPAC name is (2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide
• PubChem CID: 158244020
• Molecular Formula: C28H49NO5
• Molecular Weight: 479.70 g/mol
• Exact Mass: 479.36
• IUPAC Name: (2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide
• SMILES: CCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCC)C(=O)C[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C
• InChI: InChI=1S/C28H49NO5/c1-8-10-12-13-22(30)17-23(20(5)6)27(33)29-24(14-11-9-2)25(31)16-21(15-19(3)4)26(32)28(7)18-34-28/h19-21,23-24H,8-18H2,1-7H3,(H,29,33)/t21-,23+,24+,28-/m1/s1
• InChIKey: STNDPFPHAXQKJS-QTRWAJEPSA-N
• XLogP: 5.45
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.70
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide?

The IUPAC name of (2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide (CID 158244020) is (2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide?

The canonical SMILES for (2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide is CCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCC)C(=O)C[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C.

What is the InChIKey of (2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide?

The InChIKey is STNDPFPHAXQKJS-QTRWAJEPSA-N. The full InChI is InChI=1S/C28H49NO5/c1-8-10-12-13-22(30)17-23(20(5)6)27(33)29-24(14-11-9-2)25(31)16-21(15-19(3)4)26(32)28(7)18-34-28/h19-21,23-24H,8-18H2,1-7H3,(H,29,33)/t21-,23+,24+,28-/m1/s1.

What are the key properties of (2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide?

(2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide has a molecular weight of 479.70 g/mol, XLogP of 5.45, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide is sourced from PubChem (CID 158244020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).