2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid

C21H28N6O4 — CID 57025784

IUPAC2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@]2(C3CCCC3)CCCN2C(=O)C/N=C/C(=O)O)cn1
InChIInChI=1S/C21H28N6O4/c22-19(23)16-7-6-14(10-25-16)11-26-20(31)21(15-4-1-2-5-15)8-3-9-27(21)17(28)12-24-13-18(29)30/h6-7,10,13,15H,1-5,8-9,11-12H2,(H3,22,23)(H,26,31)(H,29,30)/b24-13+/t21-/m1/s1
InChIKeyPXAAADUGVHVEKL-HLQTZPMBSA-N
MW428.49 g/mol
LogP0.69
Rot. Bonds8

About 2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid

2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid (PubChem CID 57025784) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid
PubChem CID57025784
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@]2(C3CCCC3)CCCN2C(=O)C/N=C/C(=O)O)cn1
InChIInChI=1S/C21H28N6O4/c22-19(23)16-7-6-14(10-25-16)11-26-20(31)21(15-4-1-2-5-15)8-3-9-27(21)17(28)12-24-13-18(29)30/h6-7,10,13,15H,1-5,8-9,11-12H2,(H3,22,23)(H,26,31)(H,29,30)/b24-13+/t21-/m1/s1
InChIKeyPXAAADUGVHVEKL-HLQTZPMBSA-N
XLogP0.69
TPSA161.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.69
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)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 140983072
(2R)-1-(2-aminoacetyl)-N-[(4-carbamimidoylnaphthalen-1-yl)methyl]-2-cyclohexylpyrrolidine-2-carboxamide
CID 57017141
2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride
CID 67729893
N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
CID 140983077
2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid
CID 67689888
(3S)-N'-[(6-carbamimidoyl-3-pyridinyl)methyl]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153287193
(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 20684588
5-cyclohexylpyridine-2-carboximidamide;hydrochloride
CID 53485023
5-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]pyridine-2-carboximidamide
CID 159073575
ethyl 2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetate
CID 20684692
5-[[(3-aminocyclopentanecarbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81099375
5-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81096017

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid?
The IUPAC name of 2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid (CID 57025784) is 2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid is [H]/N=C(\N)c1ccc(CNC(=O)[C@]2(C3CCCC3)CCCN2C(=O)C/N=C/C(=O)O)cn1.
What is the InChIKey of 2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid?
The InChIKey is PXAAADUGVHVEKL-HLQTZPMBSA-N. The full InChI is InChI=1S/C21H28N6O4/c22-19(23)16-7-6-14(10-25-16)11-26-20(31)21(15-4-1-2-5-15)8-3-9-27(21)17(28)12-24-13-18(29)30/h6-7,10,13,15H,1-5,8-9,11-12H2,(H3,22,23)(H,26,31)(H,29,30)/b24-13+/t21-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid?
2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid has a molecular weight of 428.49 g/mol, XLogP of 0.69, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid is sourced from PubChem (CID 57025784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).