(2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid

C40H45N5O8S — CID 10010323

About (2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10010323) has the molecular formula C40H45N5O8S and a molecular weight of 755.89 g/mol. Its IUPAC name is (2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 10010323
• Molecular Formula: C40H45N5O8S
• Molecular Weight: 755.89 g/mol
• Exact Mass: 755.30
• IUPAC Name: (2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NN(Cc1ccccc1)S(=O)(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C40H45N5O8S/c1-39(2,3)53-38(50)41-33(36(47)43-45(28-29-17-8-4-9-18-29)54(51,52)44-26-16-25-34(44)37(48)49)27-35(46)42-40(30-19-10-5-11-20-30,31-21-12-6-13-22-31)32-23-14-7-15-24-32/h4-15,17-24,33-34H,16,25-28H2,1-3H3,(H,41,50)(H,42,46)(H,43,47)(H,48,49)/t33-,34-/m0/s1
• InChIKey: WNHLZFQNWXVHJW-HEVIKAOCSA-N
• XLogP: 4.71
• TPSA: 174.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.89
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid (CID 10010323) is (2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NN(Cc1ccccc1)S(=O)(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WNHLZFQNWXVHJW-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H45N5O8S/c1-39(2,3)53-38(50)41-33(36(47)43-45(28-29-17-8-4-9-18-29)54(51,52)44-26-16-25-34(44)37(48)49)27-35(46)42-40(30-19-10-5-11-20-30,31-21-12-6-13-22-31)32-23-14-7-15-24-32/h4-15,17-24,33-34H,16,25-28H2,1-3H3,(H,41,50)(H,42,46)(H,43,47)(H,48,49)/t33-,34-/m0/s1.

What are the key properties of (2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 755.89 g/mol, XLogP of 4.71, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[benzyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]sulfamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10010323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).