[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate

C36H42N2O5 — CID 6613997

About [(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate

[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate (PubChem CID 6613997) has the molecular formula C36H42N2O5 and a molecular weight of 582.74 g/mol. Its IUPAC name is [(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate
• PubChem CID: 6613997
• Molecular Formula: C36H42N2O5
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.31
• IUPAC Name: [(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate
• SMILES: C=CCC(C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CO)Cc1ccccc1
• InChI: InChI=1S/C36H42N2O5/c1-3-14-30(22-27-16-8-5-9-17-27)36(42)43-26-32(24-29-20-12-7-13-21-29)38-35(41)33(15-4-2)34(40)37-31(25-39)23-28-18-10-6-11-19-28/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: KAWJCDDHUSUPMU-JSEVFZLASA-N
• XLogP: 4.60
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate?

The IUPAC name of [(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate (CID 6613997) is [(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate.

What is the SMILES notation for [(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate?

The canonical SMILES for [(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate is C=CCC(C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CO)Cc1ccccc1.

What is the InChIKey of [(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate?

The InChIKey is KAWJCDDHUSUPMU-JSEVFZLASA-N. The full InChI is InChI=1S/C36H42N2O5/c1-3-14-30(22-27-16-8-5-9-17-27)36(42)43-26-32(24-29-20-12-7-13-21-29)38-35(41)33(15-4-2)34(40)37-31(25-39)23-28-18-10-6-11-19-28/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 [(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate?

[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate has a molecular weight of 582.74 g/mol, XLogP of 4.60, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pent-4-enoylamino]-3-phenylpropyl] (2S)-2-benzylpent-4-enoate is sourced from PubChem (CID 6613997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).