[(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate

C31H40N2O5S — CID 6605805

About [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate

[(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate (PubChem CID 6605805) has the molecular formula C31H40N2O5S and a molecular weight of 552.74 g/mol. Its IUPAC name is [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate
• PubChem CID: 6605805
• Molecular Formula: C31H40N2O5S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.27
• IUPAC Name: [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate
• SMILES: C=CCCC(=O)OC[C@H](CSCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1
• InChI: InChI=1S/C31H40N2O5S/c1-3-5-17-30(36)38-21-28(23-39-22-25-15-10-7-11-16-25)33-31(37)26(12-4-2)19-29(35)32-27(20-34)18-24-13-8-6-9-14-24/h3-4,6-11,13-16,26-28,34H,1-2,5,12,17-23H2,(H,32,35)(H,33,37)/t26-,27-,28-/m1/s1
• InChIKey: YUVNDJUGHPBKFU-JCYYIGJDSA-N
• XLogP: 4.22
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate (CID 6605805) is [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate.

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

The canonical SMILES for [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate is C=CCCC(=O)OC[C@H](CSCc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1.

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

The InChIKey is YUVNDJUGHPBKFU-JCYYIGJDSA-N. The full InChI is InChI=1S/C31H40N2O5S/c1-3-5-17-30(36)38-21-28(23-39-22-25-15-10-7-11-16-25)33-31(37)26(12-4-2)19-29(35)32-27(20-34)18-24-13-8-6-9-14-24/h3-4,6-11,13-16,26-28,34H,1-2,5,12,17-23H2,(H,32,35)(H,33,37)/t26-,27-,28-/m1/s1.

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

[(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate has a molecular weight of 552.74 g/mol, XLogP of 4.22, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate is sourced from PubChem (CID 6605805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).