2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide

C26H32N4O6 — CID 90047898

About 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide

2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide (PubChem CID 90047898) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide
• PubChem CID: 90047898
• Molecular Formula: C26H32N4O6
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.23
• IUPAC Name: 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide
• SMILES: CC(C)C[C@H](NC(=O)C1OC1C(=O)NCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C26H32N4O6/c1-15(2)12-20(24(33)29-19(23(27)32)13-16-8-10-18(31)11-9-16)30-26(35)22-21(36-22)25(34)28-14-17-6-4-3-5-7-17/h3-11,15,19-22,31H,12-14H2,1-2H3,(H2,27,32)(H,28,34)(H,29,33)(H,30,35)/t19?,20-,21?,22?/m0/s1
• InChIKey: XGFPXSKQMJRLJX-YPBFCJAHSA-N
• XLogP: 0.52
• TPSA: 163.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	5
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 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide?

The IUPAC name of 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide (CID 90047898) is 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide.

What is the SMILES notation for 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide?

The canonical SMILES for 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide is CC(C)C[C@H](NC(=O)C1OC1C(=O)NCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide?

The InChIKey is XGFPXSKQMJRLJX-YPBFCJAHSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-15(2)12-20(24(33)29-19(23(27)32)13-16-8-10-18(31)11-9-16)30-26(35)22-21(36-22)25(34)28-14-17-6-4-3-5-7-17/h3-11,15,19-22,31H,12-14H2,1-2H3,(H2,27,32)(H,28,34)(H,29,33)(H,30,35)/t19?,20-,21?,22?/m0/s1.

What are the key properties of 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide?

2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide has a molecular weight of 496.56 g/mol, XLogP of 0.52, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide is sourced from PubChem (CID 90047898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).