[(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate

C31H40N2O5 — CID 135739252

About [(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate

[(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate (PubChem CID 135739252) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is [(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate.

Molecular Properties

• Compound Name: [(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate
• PubChem CID: 135739252
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: [(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate
• SMILES: C=CCCCCC(=O)O[C@H](CNC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H40N2O5/c1-3-5-6-13-19-30(36)38-28(25-17-11-8-12-18-25)22-32-31(37)26(14-4-2)21-29(35)33-27(23-34)20-24-15-9-7-10-16-24/h3-4,7-12,15-18,26-28,34H,1-2,5-6,13-14,19-23H2,(H,32,37)(H,33,35)/t26-,27-,28+/m0/s1
• InChIKey: QVWITVLKTZFAHC-HZFUHODCSA-N
• XLogP: 4.44
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate?

The IUPAC name of [(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate (CID 135739252) is [(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate.

What is the SMILES notation for [(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate?

The canonical SMILES for [(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate is C=CCCCCC(=O)O[C@H](CNC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1.

What is the InChIKey of [(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate?

The InChIKey is QVWITVLKTZFAHC-HZFUHODCSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-3-5-6-13-19-30(36)38-28(25-17-11-8-12-18-25)22-32-31(37)26(14-4-2)21-29(35)33-27(23-34)20-24-15-9-7-10-16-24/h3-4,7-12,15-18,26-28,34H,1-2,5-6,13-14,19-23H2,(H,32,37)(H,33,35)/t26-,27-,28+/m0/s1.

What are the key properties of [(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate?

[(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate has a molecular weight of 520.67 g/mol, XLogP of 4.44, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate is sourced from PubChem (CID 135739252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).