(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide

C20H33N3O3 — CID 71412829

IUPAC(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide
SMILESC=C1CN(C(=O)[C@@H](NC(C)=O)C(C)C)[C@](C)(C(=O)NC2CCCCC2)C1
InChIInChI=1S/C20H33N3O3/c1-13(2)17(21-15(4)24)18(25)23-12-14(3)11-20(23,5)19(26)22-16-9-7-6-8-10-16/h13,16-17H,3,6-12H2,1-2,4-5H3,(H,21,24)(H,22,26)/t17-,20-/m0/s1
InChIKeyJILHIHNQMSXGCY-PXNSSMCTSA-N
MW363.50 g/mol
LogP2.14
Rot. Bonds5

About (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide (PubChem CID 71412829) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide
PubChem CID71412829
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide
SMILESC=C1CN(C(=O)[C@@H](NC(C)=O)C(C)C)[C@](C)(C(=O)NC2CCCCC2)C1
InChIInChI=1S/C20H33N3O3/c1-13(2)17(21-15(4)24)18(25)23-12-14(3)11-20(23,5)19(26)22-16-9-7-6-8-10-16/h13,16-17H,3,6-12H2,1-2,4-5H3,(H,21,24)(H,22,26)/t17-,20-/m0/s1
InChIKeyJILHIHNQMSXGCY-PXNSSMCTSA-N
XLogP2.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide (CID 71412829) is (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide is C=C1CN(C(=O)[C@@H](NC(C)=O)C(C)C)[C@](C)(C(=O)NC2CCCCC2)C1.
What is the InChIKey of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide?
The InChIKey is JILHIHNQMSXGCY-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-13(2)17(21-15(4)24)18(25)23-12-14(3)11-20(23,5)19(26)22-16-9-7-6-8-10-16/h13,16-17H,3,6-12H2,1-2,4-5H3,(H,21,24)(H,22,26)/t17-,20-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide has a molecular weight of 363.50 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-cyclohexyl-2-methyl-4-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 71412829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).