(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide

C21H30N4O2 — CID 158332814

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide
SMILES[H]/N=C(\C)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](N)C2CCCCC2)cc1
InChIInChI=1S/C21H30N4O2/c1-14(22)16-9-7-15(8-10-16)13-24-20(26)18-11-12-25(18)21(27)19(23)17-5-3-2-4-6-17/h7-10,17-19,22H,2-6,11-13,23H2,1H3,(H,24,26)/b22-14+/t18-,19+/m0/s1
InChIKeyBMYMJEPFCHMDQA-GGVUYJIWSA-N
MW370.50 g/mol
LogP2.20
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide (PubChem CID 158332814) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide
PubChem CID158332814
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide
SMILES[H]/N=C(\C)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](N)C2CCCCC2)cc1
InChIInChI=1S/C21H30N4O2/c1-14(22)16-9-7-15(8-10-16)13-24-20(26)18-11-12-25(18)21(27)19(23)17-5-3-2-4-6-17/h7-10,17-19,22H,2-6,11-13,23H2,1H3,(H,24,26)/b22-14+/t18-,19+/m0/s1
InChIKeyBMYMJEPFCHMDQA-GGVUYJIWSA-N
XLogP2.20
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate
CID 134990660
(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-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide
CID 158975566
1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride
CID 175133761
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
(2S)-1-[(2R)-2-acetamido-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10164556
N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol
CID 177181688
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054
N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
CID 75243765

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide (CID 158332814) is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide is [H]/N=C(\C)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](N)C2CCCCC2)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide?
The InChIKey is BMYMJEPFCHMDQA-GGVUYJIWSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-14(22)16-9-7-15(8-10-16)13-24-20(26)18-11-12-25(18)21(27)19(23)17-5-3-2-4-6-17/h7-10,17-19,22H,2-6,11-13,23H2,1H3,(H,24,26)/b22-14+/t18-,19+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide is sourced from PubChem (CID 158332814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).