amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate

C28H28N4O6 — CID 92842789

About amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate

amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 92842789) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 92842789
• Molecular Formula: C28H28N4O6
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.20
• IUPAC Name: amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: NOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C28H28N4O6/c29-38-28(36)25(15-19-16-30-23-9-5-4-8-22(19)23)32-27(35)24(14-18-10-12-20(33)13-11-18)31-26(34)17-37-21-6-2-1-3-7-21/h1-13,16,24-25,30,33H,14-15,17,29H2,(H,31,34)(H,32,35)/t24-,25-/m0/s1
• InChIKey: GKDNSFFTLWQNJH-DQEYMECFSA-N
• XLogP: 2.12
• TPSA: 155.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 92842789) is amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate is NOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COc1ccccc1.

What is the InChIKey of amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is GKDNSFFTLWQNJH-DQEYMECFSA-N. The full InChI is InChI=1S/C28H28N4O6/c29-38-28(36)25(15-19-16-30-23-9-5-4-8-22(19)23)32-27(35)24(14-18-10-12-20(33)13-11-18)31-26(34)17-37-21-6-2-1-3-7-21/h1-13,16,24-25,30,33H,14-15,17,29H2,(H,31,34)(H,32,35)/t24-,25-/m0/s1.

What are the key properties of amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate?

amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 516.55 g/mol, XLogP of 2.12, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for amino (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 92842789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).