(4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide

C23H25N3O2 — CID 94833779

IUPAC(4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide
SMILESCc1cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H25N3O2/c1-17-15-20(18(2)26(17)21-11-7-4-8-12-21)16-24-25-23(28)14-13-22(27)19-9-5-3-6-10-19/h3-12,15-16,22,27H,13-14H2,1-2H3,(H,25,28)/b24-16-/t22-/m0/s1
InChIKeyANAINBFEKKIMDS-ZKFYFQMZSA-N
MW375.47 g/mol
LogP4.06
Rot. Bonds7

About (4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide

(4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide (PubChem CID 94833779) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide.

Molecular Properties

Compound Name(4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide
PubChem CID94833779
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide
SMILESCc1cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H25N3O2/c1-17-15-20(18(2)26(17)21-11-7-4-8-12-21)16-24-25-23(28)14-13-22(27)19-9-5-3-6-10-19/h3-12,15-16,22,27H,13-14H2,1-2H3,(H,25,28)/b24-16-/t22-/m0/s1
InChIKeyANAINBFEKKIMDS-ZKFYFQMZSA-N
XLogP4.06
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126119941
(4R)-4-hydroxy-N-[(Z)-(4-methylphenyl)methylideneamino]-4-phenylbutanamide
CID 96886075
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 94833409
methyl N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]carbamate
CID 6289784
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 92850907
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide
CID 92851081
2-anilino-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 7933354
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032
N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 5341858
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide?
The IUPAC name of (4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide (CID 94833779) is (4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide.
What is the SMILES notation for (4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide?
The canonical SMILES for (4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide is Cc1cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)c(C)n1-c1ccccc1.
What is the InChIKey of (4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide?
The InChIKey is ANAINBFEKKIMDS-ZKFYFQMZSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-17-15-20(18(2)26(17)21-11-7-4-8-12-21)16-24-25-23(28)14-13-22(27)19-9-5-3-6-10-19/h3-12,15-16,22,27H,13-14H2,1-2H3,(H,25,28)/b24-16-/t22-/m0/s1.
What are the key properties of (4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide?
(4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide has a molecular weight of 375.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide is sourced from PubChem (CID 94833779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).