(4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide

C33H28N4O4 — CID 98112576

IUPAC(4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide
SMILESO=C(CC[C@@H](O)c1ccccc1)N/N=C\c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIInChI=1S/C33H28N4O4/c38-31(25-12-6-2-7-13-25)20-21-32(39)35-34-23-27-22-30(24-10-4-1-5-11-24)36(33(27)26-14-8-3-9-15-26)28-16-18-29(19-17-28)37(40)41/h1-19,22-23,31,38H,20-21H2,(H,35,39)/b34-23-/t31-/m1/s1
InChIKeyGQZLZKYIBVUTLZ-IVODXGOLSA-N
MW544.61 g/mol
LogP6.68
Rot. Bonds10

About (4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide

(4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide (PubChem CID 98112576) has the molecular formula C33H28N4O4 and a molecular weight of 544.61 g/mol. Its IUPAC name is (4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide.

Molecular Properties

Compound Name(4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide
PubChem CID98112576
Molecular FormulaC33H28N4O4
Molecular Weight544.61 g/mol
Exact Mass544.21
IUPAC Name(4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide
SMILESO=C(CC[C@@H](O)c1ccccc1)N/N=C\c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIInChI=1S/C33H28N4O4/c38-31(25-12-6-2-7-13-25)20-21-32(39)35-34-23-27-22-30(24-10-4-1-5-11-24)36(33(27)26-14-8-3-9-15-26)28-16-18-29(19-17-28)37(40)41/h1-19,22-23,31,38H,20-21H2,(H,35,39)/b34-23-/t31-/m1/s1
InChIKeyGQZLZKYIBVUTLZ-IVODXGOLSA-N
XLogP6.68
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 98114973
N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211165
(4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide
CID 94833743
N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3701081
N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
CID 94845742
2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
CID 98114987
(4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide
CID 94833779
1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 94845758
N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
CID 94845739
1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
CID 124543894
N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide
CID 96843404
(4R)-4-hydroxy-N-[(Z)-(4-methylphenyl)methylideneamino]-4-phenylbutanamide
CID 96886075

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide?
The IUPAC name of (4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide (CID 98112576) is (4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide.
What is the SMILES notation for (4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide?
The canonical SMILES for (4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide is O=C(CC[C@@H](O)c1ccccc1)N/N=C\c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1.
What is the InChIKey of (4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide?
The InChIKey is GQZLZKYIBVUTLZ-IVODXGOLSA-N. The full InChI is InChI=1S/C33H28N4O4/c38-31(25-12-6-2-7-13-25)20-21-32(39)35-34-23-27-22-30(24-10-4-1-5-11-24)36(33(27)26-14-8-3-9-15-26)28-16-18-29(19-17-28)37(40)41/h1-19,22-23,31,38H,20-21H2,(H,35,39)/b34-23-/t31-/m1/s1.
What are the key properties of (4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide?
(4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide has a molecular weight of 544.61 g/mol, XLogP of 6.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide is sourced from PubChem (CID 98112576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).