(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide

C20H28N4O2 — CID 45139988

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCC2)cc1
InChIInChI=1S/C20H28N4O2/c21-19(22)16-9-7-15(8-10-16)13-23-20(26)17-6-3-11-24(17)18(25)12-14-4-1-2-5-14/h7-10,14,17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1
InChIKeyLALPVLXDCXEYDO-KRWDZBQOSA-N
MW356.47 g/mol
LogP2.16
Rot. Bonds6

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide (PubChem CID 45139988) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
PubChem CID45139988
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCC2)cc1
InChIInChI=1S/C20H28N4O2/c21-19(22)16-9-7-15(8-10-16)13-23-20(26)17-6-3-11-24(17)18(25)12-14-4-1-2-5-14/h7-10,14,17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1
InChIKeyLALPVLXDCXEYDO-KRWDZBQOSA-N
XLogP2.16
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.16
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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Related Compounds

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
CID 75243765
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
1-[2-[(2-amino-2-oxoethyl)amino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide
CID 156851567
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
(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
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
(2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 71482414
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054
(2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 140983072

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide (CID 45139988) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC2CCCC2)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is LALPVLXDCXEYDO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O2/c21-19(22)16-9-7-15(8-10-16)13-23-20(26)17-6-3-11-24(17)18(25)12-14-4-1-2-5-14/h7-10,14,17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.16, 6 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-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45139988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).