(2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride

C21H32ClN5O5S — CID 174772897

IUPAC(2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NS(=O)(=O)CC)cc1
InChIInChI=1S/C21H31N5O5S.ClH/c1-4-32(30,31)25-16(12-13(2)3)21(29)26-11-5-6-17(26)20(28)24-19(27)15-9-7-14(8-10-15)18(22)23;/h7-10,13,16-17,25H,4-6,11-12H2,1-3H3,(H3,22,23)(H,24,27,28);1H/t16-,17+;/m1./s1
InChIKeyCUIORHHZXLJYMY-PPPUBMIESA-N
MW502.04 g/mol
LogP0.99
Rot. Bonds9

About (2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 174772897) has the molecular formula C21H32ClN5O5S and a molecular weight of 502.04 g/mol. Its IUPAC name is (2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID174772897
Molecular FormulaC21H32ClN5O5S
Molecular Weight502.04 g/mol
Exact Mass501.18
IUPAC Name(2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NS(=O)(=O)CC)cc1
InChIInChI=1S/C21H31N5O5S.ClH/c1-4-32(30,31)25-16(12-13(2)3)21(29)26-11-5-6-17(26)20(28)24-19(27)15-9-7-14(8-10-15)18(22)23;/h7-10,13,16-17,25H,4-6,11-12H2,1-3H3,(H3,22,23)(H,24,27,28);1H/t16-,17+;/m1./s1
InChIKeyCUIORHHZXLJYMY-PPPUBMIESA-N
XLogP0.99
TPSA162.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 50.99
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 174645250
(2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 174657092
(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
(2S)-1-[(4-carbamimidoylphenyl)methyl]-N-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 70002109
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045
[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride
CID 174645168
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
CID 135718553
1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 59075490
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 174772897) is (2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NS(=O)(=O)CC)cc1.
What is the InChIKey of (2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is CUIORHHZXLJYMY-PPPUBMIESA-N. The full InChI is InChI=1S/C21H31N5O5S.ClH/c1-4-32(30,31)25-16(12-13(2)3)21(29)26-11-5-6-17(26)20(28)24-19(27)15-9-7-14(8-10-15)18(22)23;/h7-10,13,16-17,25H,4-6,11-12H2,1-3H3,(H3,22,23)(H,24,27,28);1H/t16-,17+;/m1./s1.
What are the key properties of (2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 502.04 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 174772897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).