(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide

C21H32N6O3 — CID 54465286

About (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 54465286) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 54465286
• Molecular Formula: C21H32N6O3
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.25
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide
• SMILES: CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)[C@H](C=O)CCCN=C(N)N
• InChI: InChI=1S/C21H32N6O3/c1-26(16(14-28)9-5-11-25-21(23)24)20(30)18-10-6-12-27(18)19(29)17(22)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-18H,5-6,9-13,22H2,1H3,(H4,23,24,25)/t16-,17-,18-/m0/s1
• InChIKey: XEKFDYQEFVMVJG-BZSNNMDCSA-N
• XLogP: -0.37
• TPSA: 148.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	3
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-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide (CID 54465286) is (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)[C@H](C=O)CCCN=C(N)N.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide?

The InChIKey is XEKFDYQEFVMVJG-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-26(16(14-28)9-5-11-25-21(23)24)20(30)18-10-6-12-27(18)19(29)17(22)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-18H,5-6,9-13,22H2,1H3,(H4,23,24,25)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 416.53 g/mol, XLogP of -0.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 54465286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).