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

C21H31ClN4O2 — CID 45140190

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCC2)cc1
InChIInChI=1S/C21H30N4O2.ClH/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15;/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27);1H/t18-;/m0./s1
InChIKeyIPOOERIYKRHPLO-FERBBOLQSA-N
MW406.96 g/mol
LogP2.97
Rot. Bonds7

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

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 45140190) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID45140190
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCC2)cc1
InChIInChI=1S/C21H30N4O2.ClH/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15;/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27);1H/t18-;/m0./s1
InChIKeyIPOOERIYKRHPLO-FERBBOLQSA-N
XLogP2.97
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride (CID 45140190) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC2CCCC2)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is IPOOERIYKRHPLO-FERBBOLQSA-N. The full InChI is InChI=1S/C21H30N4O2.ClH/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15;/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27);1H/t18-;/m0./s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 45140190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).