(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

C21H33N5O — CID 118736287

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C[C@H](N)C2CCCCC2)cc1
InChIInChI=1S/C21H33N5O/c22-18(16-5-2-1-3-6-16)14-26-12-4-7-19(26)21(27)25-13-15-8-10-17(11-9-15)20(23)24/h8-11,16,18-19H,1-7,12-14,22H2,(H3,23,24)(H,25,27)/t18-,19-/m0/s1
InChIKeyBSTHZOIXFUYPNJ-OALUTQOASA-N
MW371.53 g/mol
LogP1.96
Rot. Bonds7

About (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 118736287) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID118736287
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C[C@H](N)C2CCCCC2)cc1
InChIInChI=1S/C21H33N5O/c22-18(16-5-2-1-3-6-16)14-26-12-4-7-19(26)21(27)25-13-15-8-10-17(11-9-15)20(23)24/h8-11,16,18-19H,1-7,12-14,22H2,(H3,23,24)(H,25,27)/t18-,19-/m0/s1
InChIKeyBSTHZOIXFUYPNJ-OALUTQOASA-N
XLogP1.96
TPSA108.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.96
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'}

Analyze (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 118736284
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
CID 75243765
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 118736074
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
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)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]amino]acetyl]azetidine-2-carboxamide
CID 58877498
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide
CID 158332814
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 118736287) is (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C[C@H](N)C2CCCCC2)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is BSTHZOIXFUYPNJ-OALUTQOASA-N. The full InChI is InChI=1S/C21H33N5O/c22-18(16-5-2-1-3-6-16)14-26-12-4-7-19(26)21(27)25-13-15-8-10-17(11-9-15)20(23)24/h8-11,16,18-19H,1-7,12-14,22H2,(H3,23,24)(H,25,27)/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 1.96, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118736287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).