(2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide

C31H30N4O5 — CID 98053175

IUPAC(2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1cocc1/C=N/NC(=O)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C31H30N4O5/c1-20(2)29(33-30(36)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23)31(37)34-32-17-24-18-40-19-27(24)26-16-25(35(38)39)15-14-21(26)3/h4-20,28-29H,1-3H3,(H,33,36)(H,34,37)/b32-17+/t29-/m1/s1
InChIKeyHERUCOFYFAGMOX-NUDFWWKUSA-N
MW538.60 g/mol
LogP5.59
Rot. Bonds10

About (2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide

(2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide (PubChem CID 98053175) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is (2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide.

Molecular Properties

Compound Name(2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide
PubChem CID98053175
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name(2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1cocc1/C=N/NC(=O)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C31H30N4O5/c1-20(2)29(33-30(36)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23)31(37)34-32-17-24-18-40-19-27(24)26-16-25(35(38)39)15-14-21(26)3/h4-20,28-29H,1-3H3,(H,33,36)(H,34,37)/b32-17+/t29-/m1/s1
InChIKeyHERUCOFYFAGMOX-NUDFWWKUSA-N
XLogP5.59
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.59
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'}

Analyze (2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide 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)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 40592929
(2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 27877587
N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 3130697
2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide
CID 3130698
2-fluoro-N-[(2R)-3-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 126172434
(2R)-N-(3,4-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 1036687
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135683234
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide
CID 136720882
2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4223106
N-[(2R)-3-methyl-1-[(2E)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6871847
2-(benzenesulfonamido)-3-methyl-N-[(3-nitrophenyl)methylideneamino]butanamide
CID 5196252
(2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126213837

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide?
The IUPAC name of (2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide (CID 98053175) is (2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide.
What is the SMILES notation for (2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide?
The canonical SMILES for (2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide is Cc1ccc([N+](=O)[O-])cc1-c1cocc1/C=N/NC(=O)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of (2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide?
The InChIKey is HERUCOFYFAGMOX-NUDFWWKUSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-20(2)29(33-30(36)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23)31(37)34-32-17-24-18-40-19-27(24)26-16-25(35(38)39)15-14-21(26)3/h4-20,28-29H,1-3H3,(H,33,36)(H,34,37)/b32-17+/t29-/m1/s1.
What are the key properties of (2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide?
(2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide has a molecular weight of 538.60 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,2-diphenylacetyl)amino]-3-methyl-N-[(E)-[4-(2-methyl-5-nitrophenyl)furan-3-yl]methylideneamino]butanamide is sourced from PubChem (CID 98053175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).