(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C56H66N8O7 — CID 157020605

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 157020605) has the molecular formula C56H66N8O7 and a molecular weight of 963.19 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 157020605
• Molecular Formula: C56H66N8O7
• Molecular Weight: 963.19 g/mol
• Exact Mass: 962.51
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C56H66N8O7/c1-2-3-4-5-15-27-51(66)59-33-17-16-26-48(53(68)62-49(35-41-19-18-32-58-37-41)54(69)63-50(55(70)71)34-40-28-30-46(65)31-29-40)61-52(67)47(57)36-45-38-64(39-60-45)56(42-20-9-6-10-21-42,43-22-11-7-12-23-43)44-24-13-8-14-25-44/h6-14,18-25,28-32,37-39,47-50,65H,2-5,15-17,26-27,33-36,57H2,1H3,(H,59,66)(H,61,67)(H,62,68)(H,63,69)(H,70,71)/t47-,48-,49+,50-/m0/s1
• InChIKey: HGKSABANNIZWDV-LUUKIMGSSA-N
• XLogP: 6.37
• TPSA: 230.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.19
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 157020605) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is HGKSABANNIZWDV-LUUKIMGSSA-N. The full InChI is InChI=1S/C56H66N8O7/c1-2-3-4-5-15-27-51(66)59-33-17-16-26-48(53(68)62-49(35-41-19-18-32-58-37-41)54(69)63-50(55(70)71)34-40-28-30-46(65)31-29-40)61-52(67)47(57)36-45-38-64(39-60-45)56(42-20-9-6-10-21-42,43-22-11-7-12-23-43)44-24-13-8-14-25-44/h6-14,18-25,28-32,37-39,47-50,65H,2-5,15-17,26-27,33-36,57H2,1H3,(H,59,66)(H,61,67)(H,62,68)(H,63,69)(H,70,71)/t47-,48-,49+,50-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 963.19 g/mol, XLogP of 6.37, 28 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 157020605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).