(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

C21H31ClN6O3 — CID 132993002

About (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 132993002) has the molecular formula C21H31ClN6O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 132993002
• Molecular Formula: C21H31ClN6O3
• Molecular Weight: 450.97 g/mol
• Exact Mass: 450.21
• IUPAC Name: (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: NN/C=N/CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCl
• InChI: InChI=1S/C21H31ClN6O3/c22-13-19(29)17(8-4-10-25-14-26-24)27-20(30)18-9-5-11-28(18)21(31)16(23)12-15-6-2-1-3-7-15/h1-3,6-7,14,16-18H,4-5,8-13,23-24H2,(H,25,26)(H,27,30)/t16-,17+,18+/m1/s1
• InChIKey: FVKLMZKESRSONY-SQNIBIBYSA-N
• XLogP: 0.11
• TPSA: 142.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.97
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 132993002) is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is NN/C=N/CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCl.

What is the InChIKey of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is FVKLMZKESRSONY-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H31ClN6O3/c22-13-19(29)17(8-4-10-25-14-26-24)27-20(30)18-9-5-11-28(18)21(31)16(23)12-15-6-2-1-3-7-15/h1-3,6-7,14,16-18H,4-5,8-13,23-24H2,(H,25,26)(H,27,30)/t16-,17+,18+/m1/s1.

What are the key properties of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 450.97 g/mol, XLogP of 0.11, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3S)-1-chloro-6-(hydrazinylmethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 132993002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).