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

C19H32ClN5O — CID 118736284

IUPAC(2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C[C@H](N)CC(C)C)cc1
InChIInChI=1S/C19H31N5O.ClH/c1-13(2)10-16(20)12-24-9-3-4-17(24)19(25)23-11-14-5-7-15(8-6-14)18(21)22;/h5-8,13,16-17H,3-4,9-12,20H2,1-2H3,(H3,21,22)(H,23,25);1H/t16-,17+;/m1./s1
InChIKeyLCDLLZBEFYCCBV-PPPUBMIESA-N
MW381.95 g/mol
LogP1.85
Rot. Bonds8

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

(2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 118736284) has the molecular formula C19H32ClN5O and a molecular weight of 381.95 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID118736284
Molecular FormulaC19H32ClN5O
Molecular Weight381.95 g/mol
Exact Mass381.23
IUPAC Name(2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C[C@H](N)CC(C)C)cc1
InChIInChI=1S/C19H31N5O.ClH/c1-13(2)10-16(20)12-24-9-3-4-17(24)19(25)23-11-14-5-7-15(8-6-14)18(21)22;/h5-8,13,16-17H,3-4,9-12,20H2,1-2H3,(H3,21,22)(H,23,25);1H/t16-,17+;/m1./s1
InChIKeyLCDLLZBEFYCCBV-PPPUBMIESA-N
XLogP1.85
TPSA108.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 51.85
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

(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054
[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride
CID 174645168
(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
CID 75243765

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 118736284) is (2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C[C@H](N)CC(C)C)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is LCDLLZBEFYCCBV-PPPUBMIESA-N. The full InChI is InChI=1S/C19H31N5O.ClH/c1-13(2)10-16(20)12-24-9-3-4-17(24)19(25)23-11-14-5-7-15(8-6-14)18(21)22;/h5-8,13,16-17H,3-4,9-12,20H2,1-2H3,(H3,21,22)(H,23,25);1H/t16-,17+;/m1./s1.
What are the key properties of (2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 381.95 g/mol, XLogP of 1.85, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 118736284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).