(2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide

C33H38N4O6 — CID 163694299

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

(2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide (PubChem CID 163694299) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is (2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: (2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide
• PubChem CID: 163694299
• Molecular Formula: C33H38N4O6
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.28
• IUPAC Name: (2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1OC1C(=O)NCCc1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C33H38N4O6/c1-20(2)18-27(31(40)36-26(30(34)39)19-22-10-14-25(38)15-11-22)37-33(42)29-28(43-29)32(41)35-17-16-21-8-12-24(13-9-21)23-6-4-3-5-7-23/h3-15,20,26-29,38H,16-19H2,1-2H3,(H2,34,39)(H,35,41)(H,36,40)(H,37,42)/t26?,27-,28?,29+/m0/s1
• InChIKey: JVPKCDIEQOUDCI-VJCJCUICSA-N
• XLogP: 2.23
• TPSA: 163.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	2.23
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 (2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide?

The IUPAC name of (2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide (CID 163694299) is (2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide.

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

The canonical SMILES for (2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide is CC(C)C[C@H](NC(=O)[C@@H]1OC1C(=O)NCCc1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccc(O)cc1)C(N)=O.

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

The InChIKey is JVPKCDIEQOUDCI-VJCJCUICSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-20(2)18-27(31(40)36-26(30(34)39)19-22-10-14-25(38)15-11-22)37-33(42)29-28(43-29)32(41)35-17-16-21-8-12-24(13-9-21)23-6-4-3-5-7-23/h3-15,20,26-29,38H,16-19H2,1-2H3,(H2,34,39)(H,35,41)(H,36,40)(H,37,42)/t26?,27-,28?,29+/m0/s1.

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

(2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide has a molecular weight of 586.69 g/mol, XLogP of 2.23, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-phenylphenyl)ethyl]oxirane-2,3-dicarboxamide is sourced from PubChem (CID 163694299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).