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

C25H30N2O6 — CID 142265112

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

N-[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylbenzamide (PubChem CID 142265112) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylbenzamide
• PubChem CID: 142265112
• Molecular Formula: C25H30N2O6
• Molecular Weight: 454.52 g/mol
• Exact Mass: 454.21
• IUPAC Name: N-[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylbenzamide
• SMILES: CC(C)CC(NC(=O)[C@H](CO)NC(=O)c1cccc(-c2ccccc2)c1)C(=O)[C@]1(CO)CO1
• InChI: InChI=1S/C25H30N2O6/c1-16(2)11-20(22(30)25(14-29)15-33-25)26-24(32)21(13-28)27-23(31)19-10-6-9-18(12-19)17-7-4-3-5-8-17/h3-10,12,16,20-21,28-29H,11,13-15H2,1-2H3,(H,26,32)(H,27,31)/t20?,21-,25-/m0/s1
• InChIKey: OBKFQHDCZCTNDS-RMNROZGZSA-N
• XLogP: 1.31
• TPSA: 128.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.52
LogP ≤ 5	1.31
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 N-[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylbenzamide?

The IUPAC name of N-[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylbenzamide (CID 142265112) is N-[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylbenzamide.

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

The canonical SMILES for N-[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylbenzamide is CC(C)CC(NC(=O)[C@H](CO)NC(=O)c1cccc(-c2ccccc2)c1)C(=O)[C@]1(CO)CO1.

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

The InChIKey is OBKFQHDCZCTNDS-RMNROZGZSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-16(2)11-20(22(30)25(14-29)15-33-25)26-24(32)21(13-28)27-23(31)19-10-6-9-18(12-19)17-7-4-3-5-8-17/h3-10,12,16,20-21,28-29H,11,13-15H2,1-2H3,(H,26,32)(H,27,31)/t20?,21-,25-/m0/s1.

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

N-[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylbenzamide has a molecular weight of 454.52 g/mol, XLogP of 1.31, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-3-phenylbenzamide is sourced from PubChem (CID 142265112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).