(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide

C27H36N2O5 — CID 10073348

IUPAC(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO)C(=O)c1ccccc1
InChIInChI=1S/C27H36N2O5/c1-27(2,3)25(24(31)21-14-8-5-9-15-21)28-26(32)22(18-23(30)29-33)16-10-11-17-34-19-20-12-6-4-7-13-20/h4-9,12-15,22,25,33H,10-11,16-19H2,1-3H3,(H,28,32)(H,29,30)/t22-,25-/m1/s1
InChIKeyNIMLMMHXQQABIR-RCZVLFRGSA-N
MW468.59 g/mol
LogP4.30
Rot. Bonds13

About (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide

(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide (PubChem CID 10073348) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide
PubChem CID10073348
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO)C(=O)c1ccccc1
InChIInChI=1S/C27H36N2O5/c1-27(2,3)25(24(31)21-14-8-5-9-15-21)28-26(32)22(18-23(30)29-33)16-10-11-17-34-19-20-12-6-4-7-13-20/h4-9,12-15,22,25,33H,10-11,16-19H2,1-3H3,(H,28,32)(H,29,30)/t22-,25-/m1/s1
InChIKeyNIMLMMHXQQABIR-RCZVLFRGSA-N
XLogP4.30
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate
CID 10322125
2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 21305304
2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
CID 127044680
methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate
CID 11361143
(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide
CID 54075386
(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-N'-hydroxybutanediamide
CID 10256290
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide
CID 10474389
(2R)-2-amino-3,3-dimethyl-N-(3-phenylmethoxypropyl)butanamide
CID 103929639
(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-[(1-methyl-2-oxoquinolin-6-yl)methoxy]-2-(4-phenylmethoxybutyl)butanediamide
CID 135731796
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
tert-butyl 2-acetamido-7-phenylmethoxyheptanoate
CID 131871303

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide?
The IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide (CID 10073348) is (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide is CC(C)(C)[C@H](NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO)C(=O)c1ccccc1.
What is the InChIKey of (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide?
The InChIKey is NIMLMMHXQQABIR-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-27(2,3)25(24(31)21-14-8-5-9-15-21)28-26(32)22(18-23(30)29-33)16-10-11-17-34-19-20-12-6-4-7-13-20/h4-9,12-15,22,25,33H,10-11,16-19H2,1-3H3,(H,28,32)(H,29,30)/t22-,25-/m1/s1.
What are the key properties of (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide?
(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide has a molecular weight of 468.59 g/mol, XLogP of 4.30, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide is sourced from PubChem (CID 10073348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).