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

C52H65N7O7 — CID 156853162

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

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-benzhydrylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 156853162) has the molecular formula C52H65N7O7 and a molecular weight of 900.13 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-benzhydrylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-benzhydrylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 156853162
• Molecular Formula: C52H65N7O7
• Molecular Weight: 900.13 g/mol
• Exact Mass: 899.49
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-benzhydrylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)c2ccccc2)cn1)C(=O)N[C@H](Cc1ccc(C)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C52H65N7O7/c1-3-4-5-6-13-21-47(61)54-30-15-14-20-44(56-49(62)43(53)33-41-34-59(35-55-41)48(39-16-9-7-10-17-39)40-18-11-8-12-19-40)50(63)57-45(31-37-24-22-36(2)23-25-37)51(64)58-46(52(65)66)32-38-26-28-42(60)29-27-38/h7-12,16-19,22-29,34-35,43-46,48,60H,3-6,13-15,20-21,30-33,53H2,1-2H3,(H,54,61)(H,56,62)(H,57,63)(H,58,64)(H,65,66)/t43-,44-,45+,46-/m0/s1
• InChIKey: HBJIJPFKQPDYLI-XNTJGGFPSA-N
• XLogP: 6.08
• TPSA: 217.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.13
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-benzhydrylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 156853162) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-benzhydrylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

The InChIKey is HBJIJPFKQPDYLI-XNTJGGFPSA-N. The full InChI is InChI=1S/C52H65N7O7/c1-3-4-5-6-13-21-47(61)54-30-15-14-20-44(56-49(62)43(53)33-41-34-59(35-55-41)48(39-16-9-7-10-17-39)40-18-11-8-12-19-40)50(63)57-45(31-37-24-22-36(2)23-25-37)51(64)58-46(52(65)66)32-38-26-28-42(60)29-27-38/h7-12,16-19,22-29,34-35,43-46,48,60H,3-6,13-15,20-21,30-33,53H2,1-2H3,(H,54,61)(H,56,62)(H,57,63)(H,58,64)(H,65,66)/t43-,44-,45+,46-/m0/s1.

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

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-benzhydrylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 900.13 g/mol, XLogP of 6.08, 27 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1-benzhydrylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 156853162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).