(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol

C37H51N9O9 — CID 123894027

About (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol

(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol (PubChem CID 123894027) has the molecular formula C37H51N9O9 and a molecular weight of 765.87 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol
• PubChem CID: 123894027
• Molecular Formula: C37H51N9O9
• Molecular Weight: 765.87 g/mol
• Exact Mass: 765.38
• IUPAC Name: (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol
• SMILES: CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCN=[N+]=[N-].OCCc1cnc[nH]1
• InChI: InChI=1S/C32H43N7O8.C5H8N2O/c1-21(2)17-26(31(44)38-28(19-29(41)42)30(43)34-13-15-46-16-14-35-39-33)37-32(45)27(36-22(3)40)18-23-9-11-25(12-10-23)47-20-24-7-5-4-6-8-24;8-2-1-5-3-6-4-7-5/h4-12,21,26-28H,13-20H2,1-3H3,(H,34,43)(H,36,40)(H,37,45)(H,38,44)(H,41,42);3-4,8H,1-2H2,(H,6,7)/t26-,27+,28+;/m1./s1
• InChIKey: MIBNOPBRQHXFSH-GMNYBAGFSA-N
• XLogP: 2.19
• TPSA: 269.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.87
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol?

The IUPAC name of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol (CID 123894027) is (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol.

What is the SMILES notation for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol?

The canonical SMILES for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol is CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCN=[N+]=[N-].OCCc1cnc[nH]1.

What is the InChIKey of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol?

The InChIKey is MIBNOPBRQHXFSH-GMNYBAGFSA-N. The full InChI is InChI=1S/C32H43N7O8.C5H8N2O/c1-21(2)17-26(31(44)38-28(19-29(41)42)30(43)34-13-15-46-16-14-35-39-33)37-32(45)27(36-22(3)40)18-23-9-11-25(12-10-23)47-20-24-7-5-4-6-8-24;8-2-1-5-3-6-4-7-5/h4-12,21,26-28H,13-20H2,1-3H3,(H,34,43)(H,36,40)(H,37,45)(H,38,44)(H,41,42);3-4,8H,1-2H2,(H,6,7)/t26-,27+,28+;/m1./s1.

What are the key properties of (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol?

(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol has a molecular weight of 765.87 g/mol, XLogP of 2.19, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol is sourced from PubChem (CID 123894027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).