[(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate

C36H42N2O5 — CID 135739296

About [(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate

[(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate (PubChem CID 135739296) has the molecular formula C36H42N2O5 and a molecular weight of 582.74 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 135739296
• Molecular Formula: C36H42N2O5
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.31
• IUPAC Name: [(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
• SMILES: C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H42N2O5/c1-3-14-30(24-34(40)37-32(25-39)23-28-18-10-6-11-19-28)35(41)38-33(29-20-12-7-13-21-29)26-43-36(42)31(15-4-2)22-27-16-8-5-9-17-27/h3-13,16-21,30-33,39H,1-2,14-15,22-26H2,(H,37,40)(H,38,41)/t30-,31+,32-,33-/m0/s1
• InChIKey: YOBMAIMTKDWJPT-YGXYGYJOSA-N
• XLogP: 5.12
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate?

The IUPAC name of [(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate (CID 135739296) is [(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate.

What is the SMILES notation for [(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate?

The canonical SMILES for [(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate is C=CC[C@@H](CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1.

What is the InChIKey of [(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate?

The InChIKey is YOBMAIMTKDWJPT-YGXYGYJOSA-N. The full InChI is InChI=1S/C36H42N2O5/c1-3-14-30(24-34(40)37-32(25-39)23-28-18-10-6-11-19-28)35(41)38-33(29-20-12-7-13-21-29)26-43-36(42)31(15-4-2)22-27-16-8-5-9-17-27/h3-13,16-21,30-33,39H,1-2,14-15,22-26H2,(H,37,40)(H,38,41)/t30-,31+,32-,33-/m0/s1.

What are the key properties of [(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate?

[(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 582.74 g/mol, XLogP of 5.12, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 135739296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).