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

C57H66ClN7O7 — CID 175341968

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

(2R)-2-[[2-[[2-[[2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175341968) has the molecular formula C57H66ClN7O7 and a molecular weight of 996.65 g/mol. Its IUPAC name is (2R)-2-[[2-[[2-[[2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[2-[[2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 175341968
• Molecular Formula: C57H66ClN7O7
• Molecular Weight: 996.65 g/mol
• Exact Mass: 995.47
• IUPAC Name: (2R)-2-[[2-[[2-[[2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCCCCCCC(=O)NCCCCC(NC(=O)C(N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C57H66ClN7O7/c1-2-3-4-5-15-25-52(67)60-34-17-16-24-49(54(69)63-50(35-40-26-30-45(58)31-27-40)55(70)64-51(56(71)72)36-41-28-32-47(66)33-29-41)62-53(68)48(59)37-46-38-65(39-61-46)57(42-18-9-6-10-19-42,43-20-11-7-12-21-43)44-22-13-8-14-23-44/h6-14,18-23,26-33,38-39,48-51,66H,2-5,15-17,24-25,34-37,59H2,1H3,(H,60,67)(H,62,68)(H,63,69)(H,64,70)(H,71,72)/t48?,49?,50?,51-/m1/s1
• InChIKey: VUIQGZAEPDQZPV-NPSGPSRZSA-N
• XLogP: 7.62
• TPSA: 217.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.65
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2R)-2-[[2-[[2-[[2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175341968) is (2R)-2-[[2-[[2-[[2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

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

The InChIKey is VUIQGZAEPDQZPV-NPSGPSRZSA-N. The full InChI is InChI=1S/C57H66ClN7O7/c1-2-3-4-5-15-25-52(67)60-34-17-16-24-49(54(69)63-50(35-40-26-30-45(58)31-27-40)55(70)64-51(56(71)72)36-41-28-32-47(66)33-29-41)62-53(68)48(59)37-46-38-65(39-61-46)57(42-18-9-6-10-19-42,43-20-11-7-12-21-43)44-22-13-8-14-23-44/h6-14,18-23,26-33,38-39,48-51,66H,2-5,15-17,24-25,34-37,59H2,1H3,(H,60,67)(H,62,68)(H,63,69)(H,64,70)(H,71,72)/t48?,49?,50?,51-/m1/s1.

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

(2R)-2-[[2-[[2-[[2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 996.65 g/mol, XLogP of 7.62, 28 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[2-[[2-amino-3-(1-tritylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175341968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).