(2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide

C14H20N6O2 — CID 140983072

IUPAC(2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CN)cn1
InChIInChI=1S/C14H20N6O2/c15-6-12(21)20-5-1-2-11(20)14(22)19-8-9-3-4-10(13(16)17)18-7-9/h3-4,7,11H,1-2,5-6,8,15H2,(H3,16,17)(H,19,22)/t11-/m0/s1
InChIKeyVUNWRSCYNOTYBA-NSHDSACASA-N
MW304.35 g/mol
LogP-1.07
Rot. Bonds5

About (2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 140983072) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID140983072
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name(2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CN)cn1
InChIInChI=1S/C14H20N6O2/c15-6-12(21)20-5-1-2-11(20)14(22)19-8-9-3-4-10(13(16)17)18-7-9/h3-4,7,11H,1-2,5-6,8,15H2,(H3,16,17)(H,19,22)/t11-/m0/s1
InChIKeyVUNWRSCYNOTYBA-NSHDSACASA-N
XLogP-1.07
TPSA138.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
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-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
CID 75243765
N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
CID 140983077
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
1-(2-aminoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177181720
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
CID 71481986
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
1-[2-[(2-amino-2-oxoethyl)amino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide
CID 156851567
2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid
CID 57025784
(2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 71482414

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 140983072) is (2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CN)cn1.
What is the InChIKey of (2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VUNWRSCYNOTYBA-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N6O2/c15-6-12(21)20-5-1-2-11(20)14(22)19-8-9-3-4-10(13(16)17)18-7-9/h3-4,7,11H,1-2,5-6,8,15H2,(H3,16,17)(H,19,22)/t11-/m0/s1.
What are the key properties of (2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 304.35 g/mol, XLogP of -1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140983072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).