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

C17H26ClN5O2 — CID 118736274

IUPAC(2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CC)cc1
InChIInChI=1S/C17H25N5O2.ClH/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20;/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23);1H/t13-,14+;/m1./s1
InChIKeyQDUPVJMOMLXIJJ-DFQHDRSWSA-N
MW367.88 g/mol
LogP0.74
Rot. Bonds6

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

(2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 118736274) has the molecular formula C17H26ClN5O2 and a molecular weight of 367.88 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID118736274
Molecular FormulaC17H26ClN5O2
Molecular Weight367.88 g/mol
Exact Mass367.18
IUPAC Name(2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CC)cc1
InChIInChI=1S/C17H25N5O2.ClH/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20;/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23);1H/t13-,14+;/m1./s1
InChIKeyQDUPVJMOMLXIJJ-DFQHDRSWSA-N
XLogP0.74
TPSA125.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 50.74
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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Related Compounds

(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-carbamimidoyl-benzylamide
CID 10453194
phenylacetyl-Arg-Val-Arg-4-amidinobenzylamide
CID 45486355
3-Cyclohexyl-D-Alanyl-N-[(4-Carbamimidoylphenyl)methyl]-L-Prolinamide
CID 127053575
1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113128
N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 25113617
N-(Benzylsulfonyl)-D-Leucyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide
CID 56673692
Ac-LLLLRVK-Amba
CID 75593419
H-Arg-Arg-Arg-Val-Arg-NHBn(4-amidino)
CID 132281929
Smac peptido-mimetic 1
CID 11200722
(6s)-N-(4-Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo-4,6,7,8-Tetrahydropyrrolo[1,2-A]pyrazine-6-Carboxamide
CID 11754502
1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113616
(S)-1-((R)-3-Cyclohexyl-2-methanesulfonylamino-propionyl)-pyrrolidine-2-carboxylic acid 4-carbamimidoyl-benzylamide
CID 44264814

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 118736274) is (2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CC)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is QDUPVJMOMLXIJJ-DFQHDRSWSA-N. The full InChI is InChI=1S/C17H25N5O2.ClH/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20;/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23);1H/t13-,14+;/m1./s1.
What are the key properties of (2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118736274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).