[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate

C32H36N4O7 — CID 70681355

About [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate

[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate (PubChem CID 70681355) has the molecular formula C32H36N4O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate.

Molecular Properties

• Compound Name: [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate
• PubChem CID: 70681355
• Molecular Formula: C32H36N4O7
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.26
• IUPAC Name: [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate
• SMILES: CCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
• InChI: InChI=1S/C32H36N4O7/c1-2-6-30(40)43-25-15-11-23(12-16-25)34-28(38)17-18-29(39)35-27(20-21-7-4-3-5-8-21)32(42)36-26(31(33)41)19-22-9-13-24(37)14-10-22/h3-5,7-16,26-27,37H,2,6,17-20H2,1H3,(H2,33,41)(H,34,38)(H,35,39)(H,36,42)/t26-,27-/m0/s1
• InChIKey: XQGVRBISTMNIPE-SVBPBHIXSA-N
• XLogP: 2.76
• TPSA: 176.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate?

The IUPAC name of [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate (CID 70681355) is [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate.

What is the SMILES notation for [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate?

The canonical SMILES for [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate is CCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1.

What is the InChIKey of [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate?

The InChIKey is XQGVRBISTMNIPE-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H36N4O7/c1-2-6-30(40)43-25-15-11-23(12-16-25)34-28(38)17-18-29(39)35-27(20-21-7-4-3-5-8-21)32(42)36-26(31(33)41)19-22-9-13-24(37)14-10-22/h3-5,7-16,26-27,37H,2,6,17-20H2,1H3,(H2,33,41)(H,34,38)(H,35,39)(H,36,42)/t26-,27-/m0/s1.

What are the key properties of [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate?

[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate has a molecular weight of 588.66 g/mol, XLogP of 2.76, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate is sourced from PubChem (CID 70681355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).