(2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride

C16H24ClN5O2 — CID 118736095

IUPAC(2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N)cc1
InChIInChI=1S/C16H23N5O2.ClH/c1-10(17)16(23)21-8-2-3-13(21)15(22)20-9-11-4-6-12(7-5-11)14(18)19;/h4-7,10,13H,2-3,8-9,17H2,1H3,(H3,18,19)(H,20,22);1H/t10-,13+;/m1./s1
InChIKeyWQGFVHXYRJVGMB-HTKOBJQYSA-N
MW353.85 g/mol
LogP0.35
Rot. Bonds5

About (2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 118736095) has the molecular formula C16H24ClN5O2 and a molecular weight of 353.85 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID118736095
Molecular FormulaC16H24ClN5O2
Molecular Weight353.85 g/mol
Exact Mass353.16
IUPAC Name(2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N)cc1
InChIInChI=1S/C16H23N5O2.ClH/c1-10(17)16(23)21-8-2-3-13(21)15(22)20-9-11-4-6-12(7-5-11)14(18)19;/h4-7,10,13H,2-3,8-9,17H2,1H3,(H3,18,19)(H,20,22);1H/t10-,13+;/m1./s1
InChIKeyWQGFVHXYRJVGMB-HTKOBJQYSA-N
XLogP0.35
TPSA125.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 118736095) is (2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)N)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is WQGFVHXYRJVGMB-HTKOBJQYSA-N. The full InChI is InChI=1S/C16H23N5O2.ClH/c1-10(17)16(23)21-8-2-3-13(21)15(22)20-9-11-4-6-12(7-5-11)14(18)19;/h4-7,10,13H,2-3,8-9,17H2,1H3,(H3,18,19)(H,20,22);1H/t10-,13+;/m1./s1.
What are the key properties of (2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-aminopropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118736095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).