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

C26H34ClN5O3 — CID 174657036

IUPAC(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H33N5O3.ClH/c1-17(2)15-21(30-24(32)20-7-4-3-5-8-20)26(34)31-14-6-9-22(31)25(33)29-16-18-10-12-19(13-11-18)23(27)28;/h3-5,7-8,10-13,17,21-22H,6,9,14-16H2,1-2H3,(H3,27,28)(H,29,33)(H,30,32);1H/t21?,22-;/m0./s1
InChIKeyRMKSXLWSVVNCMG-DZSUWJOWSA-N
MW500.04 g/mol
LogP2.84
Rot. Bonds9

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

(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 174657036) has the molecular formula C26H34ClN5O3 and a molecular weight of 500.04 g/mol. Its IUPAC name is (2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID174657036
Molecular FormulaC26H34ClN5O3
Molecular Weight500.04 g/mol
Exact Mass499.24
IUPAC Name(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H33N5O3.ClH/c1-17(2)15-21(30-24(32)20-7-4-3-5-8-20)26(34)31-14-6-9-22(31)25(33)29-16-18-10-12-19(13-11-18)23(27)28;/h3-5,7-8,10-13,17,21-22H,6,9,14-16H2,1-2H3,(H3,27,28)(H,29,33)(H,30,32);1H/t21?,22-;/m0./s1
InChIKeyRMKSXLWSVVNCMG-DZSUWJOWSA-N
XLogP2.84
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 52.84
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)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride
CID 174645168
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 53361810
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
(2S)-1-[(2R)-2-acetamido-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10164556
(2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174772897
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 59922003
(2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 118736284
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 174657036) is (2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is RMKSXLWSVVNCMG-DZSUWJOWSA-N. The full InChI is InChI=1S/C26H33N5O3.ClH/c1-17(2)15-21(30-24(32)20-7-4-3-5-8-20)26(34)31-14-6-9-22(31)25(33)29-16-18-10-12-19(13-11-18)23(27)28;/h3-5,7-8,10-13,17,21-22H,6,9,14-16H2,1-2H3,(H3,27,28)(H,29,33)(H,30,32);1H/t21?,22-;/m0./s1.
What are the key properties of (2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 500.04 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 174657036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).