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

C52H65N7O8 — CID 157020586

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(4-hydroxyphenyl)-phenylmethyl]imidazol-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-[(4-hydroxyphenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 157020586) has the molecular formula C52H65N7O8 and a molecular weight of 916.13 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(4-hydroxyphenyl)-phenylmethyl]imidazol-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-[(4-hydroxyphenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 157020586
• Molecular Formula: C52H65N7O8
• Molecular Weight: 916.13 g/mol
• Exact Mass: 915.49
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(4-hydroxyphenyl)-phenylmethyl]imidazol-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)c2ccc(O)cc2)cn1)C(=O)N[C@H](Cc1ccc(C)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C52H65N7O8/c1-3-4-5-6-10-16-47(62)54-29-12-11-15-44(56-49(63)43(53)32-40-33-59(34-55-40)48(38-13-8-7-9-14-38)39-23-27-42(61)28-24-39)50(64)57-45(30-36-19-17-35(2)18-20-36)51(65)58-46(52(66)67)31-37-21-25-41(60)26-22-37/h7-9,13-14,17-28,33-34,43-46,48,60-61H,3-6,10-12,15-16,29-32,53H2,1-2H3,(H,54,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67)/t43-,44-,45+,46-,48?/m0/s1
• InChIKey: XBSNHZFFKLTRMY-OVUXXHFZSA-N
• XLogP: 5.78
• TPSA: 238.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.13
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[(4-hydroxyphenyl)-phenylmethyl]imidazol-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-[(4-hydroxyphenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 157020586) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(4-hydroxyphenyl)-phenylmethyl]imidazol-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-[(4-hydroxyphenyl)-phenylmethyl]imidazol-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-[(4-hydroxyphenyl)-phenylmethyl]imidazol-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)c2ccc(O)cc2)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-[(4-hydroxyphenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is XBSNHZFFKLTRMY-OVUXXHFZSA-N. The full InChI is InChI=1S/C52H65N7O8/c1-3-4-5-6-10-16-47(62)54-29-12-11-15-44(56-49(63)43(53)32-40-33-59(34-55-40)48(38-13-8-7-9-14-38)39-23-27-42(61)28-24-39)50(64)57-45(30-36-19-17-35(2)18-20-36)51(65)58-46(52(66)67)31-37-21-25-41(60)26-22-37/h7-9,13-14,17-28,33-34,43-46,48,60-61H,3-6,10-12,15-16,29-32,53H2,1-2H3,(H,54,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67)/t43-,44-,45+,46-,48?/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(4-hydroxyphenyl)-phenylmethyl]imidazol-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-[(4-hydroxyphenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 916.13 g/mol, XLogP of 5.78, 27 rotatable bonds, 8 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-[(4-hydroxyphenyl)-phenylmethyl]imidazol-4-yl]propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 157020586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).