N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide

C27H34N2O6 — CID 10116809

IUPACN-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide
SMILESC=CCOC(C(=O)NO)C(Cc1ccc2ccccc2c1)C(=O)N[C@@H]1C(=O)OCC1(C)C(C)(C)C
InChIInChI=1S/C27H34N2O6/c1-6-13-34-21(24(31)29-33)20(15-17-11-12-18-9-7-8-10-19(18)14-17)23(30)28-22-25(32)35-16-27(22,5)26(2,3)4/h6-12,14,20-22,33H,1,13,15-16H2,2-5H3,(H,28,30)(H,29,31)/t20?,21?,22-,27?/m1/s1
InChIKeyHQSQDPYWUOLAPC-TYTXIAONSA-N
MW482.58 g/mol
LogP3.17
Rot. Bonds9

About N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide

N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide (PubChem CID 10116809) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide.

Molecular Properties

Compound NameN-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide
PubChem CID10116809
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC NameN-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide
SMILESC=CCOC(C(=O)NO)C(Cc1ccc2ccccc2c1)C(=O)N[C@@H]1C(=O)OCC1(C)C(C)(C)C
InChIInChI=1S/C27H34N2O6/c1-6-13-34-21(24(31)29-33)20(15-17-11-12-18-9-7-8-10-19(18)14-17)23(30)28-22-25(32)35-16-27(22,5)26(2,3)4/h6-12,14,20-22,33H,1,13,15-16H2,2-5H3,(H,28,30)(H,29,31)/t20?,21?,22-,27?/m1/s1
InChIKeyHQSQDPYWUOLAPC-TYTXIAONSA-N
XLogP3.17
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-N-[(2R)-1-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide
CID 59913836
(2R,3S)-N-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide
CID 59913884
(2R,3S)-3-[2-(dimethylamino)ethoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 59913933
3-cyclohexyloxy-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 23387737
(2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 59913833
(2R,3S)-3-[2-(dimethylamino)ethoxy]-N-[(2S)-1-(ethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 59913857
(2R,3S)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide
CID 59913852
N,2-dihydroxy-N'-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(naphthalen-2-ylmethyl)butanediamide
CID 74999760
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-3-naphthalen-2-ylpropanoic acid
CID 71601195
2-amino-4,4-dimethyl-1-naphthalen-2-ylpentan-3-one
CID 118082102
ditert-butyl (2R,3R)-2-hydroxy-3-(5-naphthalen-2-ylpent-2-enoxy)butanedioate
CID 54174226
bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 102388381

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide?
The IUPAC name of N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide (CID 10116809) is N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide.
What is the SMILES notation for N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide?
The canonical SMILES for N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide is C=CCOC(C(=O)NO)C(Cc1ccc2ccccc2c1)C(=O)N[C@@H]1C(=O)OCC1(C)C(C)(C)C.
What is the InChIKey of N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide?
The InChIKey is HQSQDPYWUOLAPC-TYTXIAONSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-6-13-34-21(24(31)29-33)20(15-17-11-12-18-9-7-8-10-19(18)14-17)23(30)28-22-25(32)35-16-27(22,5)26(2,3)4/h6-12,14,20-22,33H,1,13,15-16H2,2-5H3,(H,28,30)(H,29,31)/t20?,21?,22-,27?/m1/s1.
What are the key properties of N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide?
N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide has a molecular weight of 482.58 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide is sourced from PubChem (CID 10116809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).