2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate

C37H52N6O6 — CID 46878961

About 2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate

2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 46878961) has the molecular formula C37H52N6O6 and a molecular weight of 676.86 g/mol. Its IUPAC name is 2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: 2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
• PubChem CID: 46878961
• Molecular Formula: C37H52N6O6
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.39
• IUPAC Name: 2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
• SMILES: CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCCN
• InChI: InChI=1S/C37H52N6O6/c1-2-3-4-5-6-7-8-12-15-34(45)41-32(24-29-25-39-26-40-29)36(47)42-31(22-27-13-10-9-11-14-27)35(46)43-33(37(48)49-21-20-38)23-28-16-18-30(44)19-17-28/h9-11,13-14,16-19,25-26,31-33,44H,2-8,12,15,20-24,38H2,1H3,(H,39,40)(H,41,45)(H,42,47)(H,43,46)/t31-,32-,33-/m0/s1
• InChIKey: WTIBAYIIEUDIQB-ZDCRTTOTSA-N
• XLogP: 3.63
• TPSA: 188.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The IUPAC name of 2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 46878961) is 2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

What is the SMILES notation for 2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The canonical SMILES for 2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate is CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCCN.

What is the InChIKey of 2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The InChIKey is WTIBAYIIEUDIQB-ZDCRTTOTSA-N. The full InChI is InChI=1S/C37H52N6O6/c1-2-3-4-5-6-7-8-12-15-34(45)41-32(24-29-25-39-26-40-29)36(47)42-31(22-27-13-10-9-11-14-27)35(46)43-33(37(48)49-21-20-38)23-28-16-18-30(44)19-17-28/h9-11,13-14,16-19,25-26,31-33,44H,2-8,12,15,20-24,38H2,1H3,(H,39,40)(H,41,45)(H,42,47)(H,43,46)/t31-,32-,33-/m0/s1.

What are the key properties of 2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 676.86 g/mol, XLogP of 3.63, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(undecanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 46878961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).