(2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride

C24H32ClN5O4S — CID 70002109

IUPAC(2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CN2CCC[C@H]2C(=O)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)CC)cc1
InChIInChI=1S/C24H31N5O4S.ClH/c1-2-34(32,33)28-20(15-17-7-4-3-5-8-17)23(30)27-24(31)21-9-6-14-29(21)16-18-10-12-19(13-11-18)22(25)26;/h3-5,7-8,10-13,20-21,28H,2,6,9,14-16H2,1H3,(H3,25,26)(H,27,30,31);1H/t20-,21+;/m1./s1
InChIKeyQXCUTCZHJKFNBF-BHDTVMLSSA-N
MW522.07 g/mol
LogP1.55
Rot. Bonds10

About (2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 70002109) has the molecular formula C24H32ClN5O4S and a molecular weight of 522.07 g/mol. Its IUPAC name is (2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID70002109
Molecular FormulaC24H32ClN5O4S
Molecular Weight522.07 g/mol
Exact Mass521.19
IUPAC Name(2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CN2CCC[C@H]2C(=O)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)CC)cc1
InChIInChI=1S/C24H31N5O4S.ClH/c1-2-34(32,33)28-20(15-17-7-4-3-5-8-17)23(30)27-24(31)21-9-6-14-29(21)16-18-10-12-19(13-11-18)22(25)26;/h3-5,7-8,10-13,20-21,28H,2,6,9,14-16H2,1H3,(H3,25,26)(H,27,30,31);1H/t20-,21+;/m1./s1
InChIKeyQXCUTCZHJKFNBF-BHDTVMLSSA-N
XLogP1.55
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.07
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174772897
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
(2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 174657092
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 157336132
N-cyclopropyl-2-(ethylsulfonylamino)-3-phenylpropanamide
CID 51107382
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375
(2S)-1-[(2R)-2-(benzylsulfonylamino)-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10121908
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 59075490
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 154706248

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 70002109) is (2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CN2CCC[C@H]2C(=O)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)CC)cc1.
What is the InChIKey of (2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is QXCUTCZHJKFNBF-BHDTVMLSSA-N. The full InChI is InChI=1S/C24H31N5O4S.ClH/c1-2-34(32,33)28-20(15-17-7-4-3-5-8-17)23(30)27-24(31)21-9-6-14-29(21)16-18-10-12-19(13-11-18)22(25)26;/h3-5,7-8,10-13,20-21,28H,2,6,9,14-16H2,1H3,(H3,25,26)(H,27,30,31);1H/t20-,21+;/m1./s1.
What are the key properties of (2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 522.07 g/mol, XLogP of 1.55, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 70002109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).