[(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate

C32H42N2O6 — CID 122411389

About [(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate

[(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate (PubChem CID 122411389) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
• PubChem CID: 122411389
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: [(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
• SMILES: C=CCCCC(=O)O[C@@H](C)CNC(=O)C(CC=C)CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C32H42N2O6/c1-4-6-8-14-31(37)40-24(3)21-33-32(38)27(11-5-2)20-30(36)34-28(22-35)19-25-15-17-29(18-16-25)39-23-26-12-9-7-10-13-26/h4-5,7,9-10,12-13,15-18,24,27-28,35H,1-2,6,8,11,14,19-23H2,3H3,(H,33,38)(H,34,36)/t24-,27?,28-/m0/s1
• InChIKey: NJBSUEYGSJHLSH-VVENGHIQSA-N
• XLogP: 4.27
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 [(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate?

The IUPAC name of [(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate (CID 122411389) is [(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate.

What is the SMILES notation for [(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate?

The canonical SMILES for [(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate is C=CCCCC(=O)O[C@@H](C)CNC(=O)C(CC=C)CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of [(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate?

The InChIKey is NJBSUEYGSJHLSH-VVENGHIQSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-4-6-8-14-31(37)40-24(3)21-33-32(38)27(11-5-2)20-30(36)34-28(22-35)19-25-15-17-29(18-16-25)39-23-26-12-9-7-10-13-26/h4-5,7,9-10,12-13,15-18,24,27-28,35H,1-2,6,8,11,14,19-23H2,3H3,(H,33,38)(H,34,36)/t24-,27?,28-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate?

[(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate has a molecular weight of 550.70 g/mol, XLogP of 4.27, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate is sourced from PubChem (CID 122411389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).