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

C38H44N2O7 — CID 6605857

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

[(2R)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate (PubChem CID 6605857) has the molecular formula C38H44N2O7 and a molecular weight of 640.78 g/mol. Its IUPAC name is [(2R)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate
• PubChem CID: 6605857
• Molecular Formula: C38H44N2O7
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.31
• IUPAC Name: [(2R)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-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)C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H44N2O7/c1-3-14-31(24-35(42)39-33(25-41)23-29-18-10-6-11-19-29)36(43)40-34(38(45)46-26-30-20-12-7-13-21-30)27-47-37(44)32(15-4-2)22-28-16-8-5-9-17-28/h3-13,16-21,31-34,41H,1-2,14-15,22-27H2,(H,39,42)(H,40,43)/t31-,32+,33-,34-/m1/s1
• InChIKey: PQDMBJKMVJTYJW-KMKAFXEASA-N
• XLogP: 4.49
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate (CID 6605857) is [(2R)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate.

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

The canonical SMILES for [(2R)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-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)C(=O)OCc1ccccc1.

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

The InChIKey is PQDMBJKMVJTYJW-KMKAFXEASA-N. The full InChI is InChI=1S/C38H44N2O7/c1-3-14-31(24-35(42)39-33(25-41)23-29-18-10-6-11-19-29)36(43)40-34(38(45)46-26-30-20-12-7-13-21-30)27-47-37(44)32(15-4-2)22-28-16-8-5-9-17-28/h3-13,16-21,31-34,41H,1-2,14-15,22-27H2,(H,39,42)(H,40,43)/t31-,32+,33-,34-/m1/s1.

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

[(2R)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate has a molecular weight of 640.78 g/mol, XLogP of 4.49, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2S)-2-benzylpent-4-enoate is sourced from PubChem (CID 6605857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).