(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-(3-amino-4-hydroxyphenyl)propanoic acid

C52H66N8O7 — CID 157020610

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-(3-amino-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-(3-amino-4-hydroxyphenyl)propanoic acid (PubChem CID 157020610) has the molecular formula C52H66N8O7 and a molecular weight of 915.15 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-(3-amino-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-(3-amino-4-hydroxyphenyl)propanoic acid
• PubChem CID: 157020610
• Molecular Formula: C52H66N8O7
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.51
• 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-(3-amino-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)c(N)c1)C(=O)O
• InChI: InChI=1S/C52H66N8O7/c1-3-4-5-6-13-21-47(62)55-28-15-14-20-43(57-49(63)42(54)32-40-33-60(34-56-40)48(38-16-9-7-10-17-38)39-18-11-8-12-19-39)50(64)58-44(30-36-24-22-35(2)23-25-36)51(65)59-45(52(66)67)31-37-26-27-46(61)41(53)29-37/h7-12,16-19,22-27,29,33-34,42-45,48,61H,3-6,13-15,20-21,28,30-32,53-54H2,1-2H3,(H,55,62)(H,57,63)(H,58,64)(H,59,65)(H,66,67)/t42-,43-,44+,45-/m0/s1
• InChIKey: CUXYBDXDFVVGFN-DEXNBPDVSA-N
• XLogP: 5.66
• TPSA: 243.79 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	915.15
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(3-amino-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-(3-amino-4-hydroxyphenyl)propanoic acid (CID 157020610) 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-(3-amino-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-(3-amino-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-(3-amino-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)c(N)c1)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-(3-amino-4-hydroxyphenyl)propanoic acid?

The InChIKey is CUXYBDXDFVVGFN-DEXNBPDVSA-N. The full InChI is InChI=1S/C52H66N8O7/c1-3-4-5-6-13-21-47(62)55-28-15-14-20-43(57-49(63)42(54)32-40-33-60(34-56-40)48(38-16-9-7-10-17-38)39-18-11-8-12-19-39)50(64)58-44(30-36-24-22-35(2)23-25-36)51(65)59-45(52(66)67)31-37-26-27-46(61)41(53)29-37/h7-12,16-19,22-27,29,33-34,42-45,48,61H,3-6,13-15,20-21,28,30-32,53-54H2,1-2H3,(H,55,62)(H,57,63)(H,58,64)(H,59,65)(H,66,67)/t42-,43-,44+,45-/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-(3-amino-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-(3-amino-4-hydroxyphenyl)propanoic acid has a molecular weight of 915.15 g/mol, XLogP of 5.66, 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-benzhydrylimidazol-4-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-3-(3-amino-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 157020610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).