(2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C23H33N7O4S — CID 131719589

About (2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 131719589) has the molecular formula C23H33N7O4S and a molecular weight of 503.63 g/mol. Its IUPAC name is (2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 131719589
• Molecular Formula: C23H33N7O4S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.23
• IUPAC Name: (2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C=NNC#N)CC1
• InChI: InChI=1S/C23H33N7O4S/c1-35(33,34)28-20(14-18-6-3-2-4-7-18)23(32)30-11-5-8-21(30)22(31)25-15-19-9-12-29(13-10-19)17-27-26-16-24/h2-4,6-7,17,19-21,26,28H,5,8-15H2,1H3,(H,25,31)/t20-,21+/m1/s1
• InChIKey: PDSTWJWBRSLHBN-RTWAWAEBSA-N
• XLogP: -0.02
• TPSA: 147.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 131719589) is (2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C=NNC#N)CC1.

What is the InChIKey of (2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is PDSTWJWBRSLHBN-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H33N7O4S/c1-35(33,34)28-20(14-18-6-3-2-4-7-18)23(32)30-11-5-8-21(30)22(31)25-15-19-9-12-29(13-10-19)17-27-26-16-24/h2-4,6-7,17,19-21,26,28H,5,8-15H2,1H3,(H,25,31)/t20-,21+/m1/s1.

What are the key properties of (2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 503.63 g/mol, XLogP of -0.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[1-[(cyanohydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 131719589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).