N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide

C29H41N3O4 — CID 22096262

IUPACN-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
SMILESCCCCC(CN(O)C=O)C(=O)NC(C(=O)N(CCc1ccccc1)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41N3O4/c1-5-6-17-25(21-32(36)22-33)27(34)30-26(29(2,3)4)28(35)31(20-24-15-11-8-12-16-24)19-18-23-13-9-7-10-14-23/h7-16,22,25-26,36H,5-6,17-21H2,1-4H3,(H,30,34)
InChIKeyFRGVTYYQTLKCFZ-UHFFFAOYSA-N
MW495.66 g/mol
LogP4.44
Rot. Bonds14

About N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide

N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide (PubChem CID 22096262) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide.

Molecular Properties

Compound NameN-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
PubChem CID22096262
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC NameN-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
SMILESCCCCC(CN(O)C=O)C(=O)NC(C(=O)N(CCc1ccccc1)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41N3O4/c1-5-6-17-25(21-32(36)22-33)27(34)30-26(29(2,3)4)28(35)31(20-24-15-11-8-12-16-24)19-18-23-13-9-7-10-14-23/h7-16,22,25-26,36H,5-6,17-21H2,1-4H3,(H,30,34)
InChIKeyFRGVTYYQTLKCFZ-UHFFFAOYSA-N
XLogP4.44
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide;(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 158362695
(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(furan-2-yl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 21305227
N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]heptanamide
CID 59902226
(2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide
CID 101132423
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 59902207
2-[[2-benzyl-3-[formyl(hydroxy)amino]propanoyl]amino]-3,3-dimethylhexanoic acid
CID 22673435
(2S)-N-[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 122408081
(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide
CID 73058295
cyclopentyl 2-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-phenylacetate
CID 59918989
2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 21305304
N-(3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl)-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 20752901
benzyl 2-(dimethylcarbamoyl)-4-[2-[[formyl(hydroxy)amino]methyl]hexanoylamino]butanoate
CID 87947779

Frequently Asked Questions

What is the IUPAC name of N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide?
The IUPAC name of N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide (CID 22096262) is N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide.
What is the SMILES notation for N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide?
The canonical SMILES for N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide is CCCCC(CN(O)C=O)C(=O)NC(C(=O)N(CCc1ccccc1)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide?
The InChIKey is FRGVTYYQTLKCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-5-6-17-25(21-32(36)22-33)27(34)30-26(29(2,3)4)28(35)31(20-24-15-11-8-12-16-24)19-18-23-13-9-7-10-14-23/h7-16,22,25-26,36H,5-6,17-21H2,1-4H3,(H,30,34).
What are the key properties of N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide?
N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide has a molecular weight of 495.66 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide is sourced from PubChem (CID 22096262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).