2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide

C24H37ClN4O5 — CID 123941296

IUPAC2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
SMILESCC(C(Cc1ccc(Cl)cc1)C(=O)NC(C(=O)NCCN1CCOCC1)C(C)(C)C)N(O)C=O
InChIInChI=1S/C24H37ClN4O5/c1-17(29(33)16-30)20(15-18-5-7-19(25)8-6-18)22(31)27-21(24(2,3)4)23(32)26-9-10-28-11-13-34-14-12-28/h5-8,16-17,20-21,33H,9-15H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyPSRJTBKPBKGOTA-UHFFFAOYSA-N
MW497.04 g/mol
LogP1.71
Rot. Bonds11

About 2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide

2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide (PubChem CID 123941296) has the molecular formula C24H37ClN4O5 and a molecular weight of 497.04 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
PubChem CID123941296
Molecular FormulaC24H37ClN4O5
Molecular Weight497.04 g/mol
Exact Mass496.25
IUPAC Name2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
SMILESCC(C(Cc1ccc(Cl)cc1)C(=O)NC(C(=O)NCCN1CCOCC1)C(C)(C)C)N(O)C=O
InChIInChI=1S/C24H37ClN4O5/c1-17(29(33)16-30)20(15-18-5-7-19(25)8-6-18)22(31)27-21(24(2,3)4)23(32)26-9-10-28-11-13-34-14-12-28/h5-8,16-17,20-21,33H,9-15H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyPSRJTBKPBKGOTA-UHFFFAOYSA-N
XLogP1.71
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-benzyl-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 123257241
(2S)-N-[(2S)-3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-2-[(1R)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
CID 85472541
(2S,5R)-2-tert-butyl-5-[(1S)-1-[formyl(hydroxy)amino]ethyl]-N-(2-morpholin-4-ylethyl)-4-oxo-8-phenyloctanamide
CID 159421813
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-morpholin-4-ylethyl)propanamide
CID 133149539
2-(4-chlorophenoxy)-N-(2-morpholin-4-ylethyl)propanamide
CID 51159478
2-[(4-chlorophenyl)methyl-propanoylamino]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 133214559
2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 110355487
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 121452302
N-[3,3-dimethyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]-5-phenyl-2-[1-(phenylmethoxyamino)ethyl]pentanamide
CID 123695596
3-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 127118554
2-(4-chloro-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 50944624
N-[1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-5-phenylpentanamide
CID 118876979

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide (CID 123941296) is 2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide is CC(C(Cc1ccc(Cl)cc1)C(=O)NC(C(=O)NCCN1CCOCC1)C(C)(C)C)N(O)C=O.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide?
The InChIKey is PSRJTBKPBKGOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN4O5/c1-17(29(33)16-30)20(15-18-5-7-19(25)8-6-18)22(31)27-21(24(2,3)4)23(32)26-9-10-28-11-13-34-14-12-28/h5-8,16-17,20-21,33H,9-15H2,1-4H3,(H,26,32)(H,27,31).
What are the key properties of 2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide?
2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide has a molecular weight of 497.04 g/mol, XLogP of 1.71, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methyl]-3-[formyl(hydroxy)amino]butanoyl]amino]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide is sourced from PubChem (CID 123941296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).