(2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide

C22H30N2O4 — CID 54370782

IUPAC(2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)c1c(-c2ccccc2)c1=O
InChIInChI=1S/C22H30N2O4/c1-12(2)11-16(23-14(5)25)22(28)24-19(13(3)4)21(27)18-17(20(18)26)15-9-7-6-8-10-15/h6-10,12-13,16,19,21,27H,11H2,1-5H3,(H,23,25)(H,24,28)/t16-,19-,21?/m0/s1
InChIKeyUTAUOPJESVERQG-ZRAKIVDLSA-N
MW386.49 g/mol
LogP2.31
Rot. Bonds9

About (2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide

(2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide (PubChem CID 54370782) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide
PubChem CID54370782
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)c1c(-c2ccccc2)c1=O
InChIInChI=1S/C22H30N2O4/c1-12(2)11-16(23-14(5)25)22(28)24-19(13(3)4)21(27)18-17(20(18)26)15-9-7-6-8-10-15/h6-10,12-13,16,19,21,27H,11H2,1-5H3,(H,23,25)(H,24,28)/t16-,19-,21?/m0/s1
InChIKeyUTAUOPJESVERQG-ZRAKIVDLSA-N
XLogP2.31
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide
CID 71655972
cyclohexylmethyl N-[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54362588
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 175804423
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 3082654
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 15296364
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide (CID 54370782) is (2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)c1c(-c2ccccc2)c1=O.
What is the InChIKey of (2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide?
The InChIKey is UTAUOPJESVERQG-ZRAKIVDLSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-12(2)11-16(23-14(5)25)22(28)24-19(13(3)4)21(27)18-17(20(18)26)15-9-7-6-8-10-15/h6-10,12-13,16,19,21,27H,11H2,1-5H3,(H,23,25)(H,24,28)/t16-,19-,21?/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide?
(2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide has a molecular weight of 386.49 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 54370782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).