(2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide

C18H19N3O3 — CID 98449834

IUPAC(2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide
SMILESCOC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H19N3O3/c1-13(12-24-2)20-18(23)16(11-19)17(22)14-5-7-15(8-6-14)21-9-3-4-10-21/h3-10,13,16H,12H2,1-2H3,(H,20,23)/t13-,16+/m1/s1
InChIKeyGKRDNIQYSMORMJ-CJNGLKHVSA-N
MW325.37 g/mol
LogP1.95
Rot. Bonds7

About (2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide

(2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide (PubChem CID 98449834) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide
PubChem CID98449834
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide
SMILESCOC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H19N3O3/c1-13(12-24-2)20-18(23)16(11-19)17(22)14-5-7-15(8-6-14)21-9-3-4-10-21/h3-10,13,16H,12H2,1-2H3,(H,20,23)/t13-,16+/m1/s1
InChIKeyGKRDNIQYSMORMJ-CJNGLKHVSA-N
XLogP1.95
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-phenylpropanamide
CID 98449804
(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449789
(2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449780
N-(1-methoxypropan-2-yl)-4-pyrrol-1-ylbenzamide
CID 18161077
N-(1-cyano-2-methylpropyl)-4-pyrrol-1-ylbenzamide
CID 82304828
1-N,4-N-bis[(2R)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 25476067
N-[(2R)-1-methoxypropan-2-yl]-4-pyrazol-1-ylbenzamide
CID 94065165
2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 47052858
2-(2-cyanophenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 24691899
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrol-1-ylbenzoate
CID 40556660
2-cyano-N-(1-methoxypropan-2-yl)acetamide
CID 3371821
2-(2-cyanoanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 60710986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide?
The IUPAC name of (2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide (CID 98449834) is (2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide is COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of (2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide?
The InChIKey is GKRDNIQYSMORMJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13(12-24-2)20-18(23)16(11-19)17(22)14-5-7-15(8-6-14)21-9-3-4-10-21/h3-10,13,16H,12H2,1-2H3,(H,20,23)/t13-,16+/m1/s1.
What are the key properties of (2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide?
(2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide has a molecular weight of 325.37 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-(4-pyrrol-1-ylphenyl)propanamide is sourced from PubChem (CID 98449834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).