(2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C22H32N6O3 — CID 163772219

About (2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 163772219) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is (2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 163772219
• Molecular Formula: C22H32N6O3
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.25
• IUPAC Name: (2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C1(Cc2ccccc2)CCN1
• InChI: InChI=1S/C22H32N6O3/c23-21(24)25-11-4-8-17(15-29)27-19(30)18-9-5-13-28(18)20(31)22(10-12-26-22)14-16-6-2-1-3-7-16/h1-3,6-7,15,17-18,26H,4-5,8-14H2,(H,27,30)(H4,23,24,25)/t17-,18-,22?/m0/s1
• InChIKey: MHKMEYRKQRGJMK-KJMDXERQSA-N
• XLogP: -0.31
• TPSA: 142.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 163772219) is (2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C1(Cc2ccccc2)CCN1.

What is the InChIKey of (2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is MHKMEYRKQRGJMK-KJMDXERQSA-N. The full InChI is InChI=1S/C22H32N6O3/c23-21(24)25-11-4-8-17(15-29)27-19(30)18-9-5-13-28(18)20(31)22(10-12-26-22)14-16-6-2-1-3-7-16/h1-3,6-7,15,17-18,26H,4-5,8-14H2,(H,27,30)(H4,23,24,25)/t17-,18-,22?/m0/s1.

What are the key properties of (2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 428.54 g/mol, XLogP of -0.31, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-benzylazetidine-2-carbonyl)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163772219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).