3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide

C19H24Cl2N2O6 — CID 89131893

About 3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide

3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 89131893) has the molecular formula C19H24Cl2N2O6 and a molecular weight of 447.32 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 89131893
• Molecular Formula: C19H24Cl2N2O6
• Molecular Weight: 447.32 g/mol
• Exact Mass: 446.10
• IUPAC Name: 3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide
• SMILES: CC(C)CC(NC(=O)[C@H](CO)NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)C1(CO)CO1
• InChI: InChI=1S/C19H24Cl2N2O6/c1-10(2)5-14(16(26)19(8-25)9-29-19)22-18(28)15(7-24)23-17(27)11-3-4-12(20)13(21)6-11/h3-4,6,10,14-15,24-25H,5,7-9H2,1-2H3,(H,22,28)(H,23,27)/t14?,15-,19?/m0/s1
• InChIKey: XHFPLXXJYLNCBV-HVEKOLDVSA-N
• XLogP: 0.95
• TPSA: 128.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.32
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide (CID 89131893) is 3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide is CC(C)CC(NC(=O)[C@H](CO)NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)C1(CO)CO1.

What is the InChIKey of 3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide?

The InChIKey is XHFPLXXJYLNCBV-HVEKOLDVSA-N. The full InChI is InChI=1S/C19H24Cl2N2O6/c1-10(2)5-14(16(26)19(8-25)9-29-19)22-18(28)15(7-24)23-17(27)11-3-4-12(20)13(21)6-11/h3-4,6,10,14-15,24-25H,5,7-9H2,1-2H3,(H,22,28)(H,23,27)/t14?,15-,19?/m0/s1.

What are the key properties of 3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide?

3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 447.32 g/mol, XLogP of 0.95, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 89131893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).