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

C32H36N4O8 — CID 70683463

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

[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate (PubChem CID 70683463) has the molecular formula C32H36N4O8 and a molecular weight of 604.66 g/mol. Its IUPAC name is [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate
• PubChem CID: 70683463
• Molecular Formula: C32H36N4O8
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.25
• IUPAC Name: [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate
• SMILES: CCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
• InChI: InChI=1S/C32H36N4O8/c1-2-3-30(41)44-25-14-8-22(9-15-25)34-28(39)16-17-29(40)35-27(19-21-6-12-24(38)13-7-21)32(43)36-26(31(33)42)18-20-4-10-23(37)11-5-20/h4-15,26-27,37-38H,2-3,16-19H2,1H3,(H2,33,42)(H,34,39)(H,35,40)(H,36,43)/t26-,27-/m0/s1
• InChIKey: JBJWEHPIYZOTDZ-SVBPBHIXSA-N
• XLogP: 2.46
• TPSA: 197.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate (CID 70683463) is [4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate is CCCC(=O)Oc1ccc(NC(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate?

The InChIKey is JBJWEHPIYZOTDZ-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H36N4O8/c1-2-3-30(41)44-25-14-8-22(9-15-25)34-28(39)16-17-29(40)35-27(19-21-6-12-24(38)13-7-21)32(43)36-26(31(33)42)18-20-4-10-23(37)11-5-20/h4-15,26-27,37-38H,2-3,16-19H2,1H3,(H2,33,42)(H,34,39)(H,35,40)(H,36,43)/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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate?

[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate has a molecular weight of 604.66 g/mol, XLogP of 2.46, 15 rotatable bonds, 6 hydrogen bond donors, and 8 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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate is sourced from PubChem (CID 70683463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).