(2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide

C24H31N3O4 — CID 158975566

IUPAC(2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide
SMILES[H]/N=C(\C)c1ccc(C(=O)NC(=O)[C@@H]2CCN2C(=O)[C@H](CC(C)=O)C2CCCCC2)cc1
InChIInChI=1S/C24H31N3O4/c1-15(28)14-20(18-6-4-3-5-7-18)24(31)27-13-12-21(27)23(30)26-22(29)19-10-8-17(9-11-19)16(2)25/h8-11,18,20-21,25H,3-7,12-14H2,1-2H3,(H,26,29,30)/b25-16+/t20-,21+/m1/s1
InChIKeyMJJSJKIVCDDWFW-JLNLYDCYSA-N
MW425.53 g/mol
LogP3.11
Rot. Bonds7

About (2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide

(2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide (PubChem CID 158975566) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide
PubChem CID158975566
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name(2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide
SMILES[H]/N=C(\C)c1ccc(C(=O)NC(=O)[C@@H]2CCN2C(=O)[C@H](CC(C)=O)C2CCCCC2)cc1
InChIInChI=1S/C24H31N3O4/c1-15(28)14-20(18-6-4-3-5-7-18)24(31)27-13-12-21(27)23(30)26-22(29)19-10-8-17(9-11-19)16(2)25/h8-11,18,20-21,25H,3-7,12-14H2,1-2H3,(H,26,29,30)/b25-16+/t20-,21+/m1/s1
InChIKeyMJJSJKIVCDDWFW-JLNLYDCYSA-N
XLogP3.11
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide
CID 158332814
(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 174645250
(2S)-1-[2-cyclopentyl-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(4-ethylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxamide
CID 88927838
(2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174772897
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-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
(2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 174657092
(2S)-1-[(2S)-2-cyclohexyl-2-[(3,4-dichlorobenzoyl)amino]acetyl]-N-cyclopentylpyrrolidine-2-carboxamide
CID 53361866
N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]pyridine-4-carboxamide
CID 87353973
(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid
CID 149011559
(2S)-N-[(2S)-4-amino-1-[(2S)-2-[(3-hydroxy-4-methoxybenzoyl)carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 134142867

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide (CID 158975566) is (2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide is [H]/N=C(\C)c1ccc(C(=O)NC(=O)[C@@H]2CCN2C(=O)[C@H](CC(C)=O)C2CCCCC2)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide?
The InChIKey is MJJSJKIVCDDWFW-JLNLYDCYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-15(28)14-20(18-6-4-3-5-7-18)24(31)27-13-12-21(27)23(30)26-22(29)19-10-8-17(9-11-19)16(2)25/h8-11,18,20-21,25H,3-7,12-14H2,1-2H3,(H,26,29,30)/b25-16+/t20-,21+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide?
(2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-cyclohexyl-4-oxopentanoyl]-N-(4-ethanimidoylbenzoyl)azetidine-2-carboxamide is sourced from PubChem (CID 158975566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).