3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid

C39H54N8O10S — CID 159130828

About 3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid

3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid (PubChem CID 159130828) has the molecular formula C39H54N8O10S and a molecular weight of 826.97 g/mol. Its IUPAC name is 3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid
• PubChem CID: 159130828
• Molecular Formula: C39H54N8O10S
• Molecular Weight: 826.97 g/mol
• Exact Mass: 826.37
• IUPAC Name: 3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid
• SMILES: CC(C)CC1CC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)CNC(=O)CCC(=O)C(CS)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CC2=CCC=N2)CC1=O
• InChI: InChI=1S/C39H54N8O10S/c1-22(2)13-23-15-33(50)27(7-10-36(53)54)44-39(57)30-6-4-12-47(30)35(52)19-42-34(51)9-8-31(48)29(20-58)46-38(56)28(17-26-18-40-21-43-26)45-37(55)24(16-32(23)49)14-25-5-3-11-41-25/h5,11,18,21-24,27-30,58H,3-4,6-10,12-17,19-20H2,1-2H3,(H,40,43)(H,42,51)(H,44,57)(H,45,55)(H,46,56)(H,53,54)
• InChIKey: NPOAMNYQYKZYTP-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 266.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.97
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid?

The IUPAC name of 3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid (CID 159130828) is 3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid.

What is the SMILES notation for 3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid?

The canonical SMILES for 3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid is CC(C)CC1CC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)CNC(=O)CCC(=O)C(CS)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CC2=CCC=N2)CC1=O.

What is the InChIKey of 3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid?

The InChIKey is NPOAMNYQYKZYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N8O10S/c1-22(2)13-23-15-33(50)27(7-10-36(53)54)44-39(57)30-6-4-12-47(30)35(52)19-42-34(51)9-8-31(48)29(20-58)46-38(56)28(17-26-18-40-21-43-26)45-37(55)24(16-32(23)49)14-25-5-3-11-41-25/h5,11,18,21-24,27-30,58H,3-4,6-10,12-17,19-20H2,1-2H3,(H,40,43)(H,42,51)(H,44,57)(H,45,55)(H,46,56)(H,53,54).

What are the key properties of 3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid?

3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid has a molecular weight of 826.97 g/mol, XLogP of 0.62, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[12-(1H-imidazol-5-ylmethyl)-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-15-(3H-pyrrol-5-ylmethyl)-9-(sulfanylmethyl)-1,4,10,13,22-pentazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid is sourced from PubChem (CID 159130828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).