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

C22H34N6O5S — CID 67768813

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

(2S)-N-[[1-[(hydroxyhydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 67768813) has the molecular formula C22H34N6O5S and a molecular weight of 494.62 g/mol. Its IUPAC name is (2S)-N-[[1-[(hydroxyhydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[1-[(hydroxyhydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 67768813
• Molecular Formula: C22H34N6O5S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.23
• IUPAC Name: (2S)-N-[[1-[(hydroxyhydrazinylidene)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=NNO)CC1
• InChI: InChI=1S/C22H34N6O5S/c1-34(32,33)25-19(14-17-6-3-2-4-7-17)22(30)28-11-5-8-20(28)21(29)23-15-18-9-12-27(13-10-18)16-24-26-31/h2-4,6-7,16,18-20,25-26,31H,5,8-15H2,1H3,(H,23,29)/t19-,20+/m1/s1
• InChIKey: OSUPGNRVQVRFJK-UXHICEINSA-N
• XLogP: -0.11
• TPSA: 143.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(hydroxyhydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[1-[(hydroxyhydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 67768813) is (2S)-N-[[1-[(hydroxyhydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[[1-[(hydroxyhydrazinylidene)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=NNO)CC1.

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

The InChIKey is OSUPGNRVQVRFJK-UXHICEINSA-N. The full InChI is InChI=1S/C22H34N6O5S/c1-34(32,33)25-19(14-17-6-3-2-4-7-17)22(30)28-11-5-8-20(28)21(29)23-15-18-9-12-27(13-10-18)16-24-26-31/h2-4,6-7,16,18-20,25-26,31H,5,8-15H2,1H3,(H,23,29)/t19-,20+/m1/s1.

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

(2S)-N-[[1-[(hydroxyhydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 494.62 g/mol, XLogP of -0.11, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[1-[(hydroxyhydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67768813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).