(2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C29H36N6O4S — CID 54289829

About (2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 54289829) has the molecular formula C29H36N6O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 54289829
• Molecular Formula: C29H36N6O4S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.25
• IUPAC Name: (2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: NN/C=N/CCCCN([C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C29H36N6O4S/c30-28(36)26-13-8-17-34(26)29(37)27(19-22-9-2-1-3-10-22)35(18-7-6-16-32-21-33-31)40(38,39)25-15-14-23-11-4-5-12-24(23)20-25/h1-5,9-12,14-15,20-21,26-27H,6-8,13,16-19,31H2,(H2,30,36)(H,32,33)/t26-,27-/m0/s1
• InChIKey: RWSCHMUTWFXERS-SVBPBHIXSA-N
• XLogP: 2.19
• TPSA: 151.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 54289829) is (2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is NN/C=N/CCCCN([C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is RWSCHMUTWFXERS-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H36N6O4S/c30-28(36)26-13-8-17-34(26)29(37)27(19-22-9-2-1-3-10-22)35(18-7-6-16-32-21-33-31)40(38,39)25-15-14-23-11-4-5-12-24(23)20-25/h1-5,9-12,14-15,20-21,26-27H,6-8,13,16-19,31H2,(H2,30,36)(H,32,33)/t26-,27-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 564.71 g/mol, XLogP of 2.19, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[4-(hydrazinylmethylideneamino)butyl-naphthalen-2-ylsulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54289829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).