(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

C31H37N3O6S — CID 59913836

IUPAC(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
SMILESC=CCO[C@H](C(=O)NO)[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(N)=O)C(C)(C)SCc1ccc(OC)cc1
InChIInChI=1S/C31H37N3O6S/c1-5-16-40-26(30(37)34-38)25(18-21-10-13-22-8-6-7-9-23(22)17-21)29(36)33-27(28(32)35)31(2,3)41-19-20-11-14-24(39-4)15-12-20/h5-15,17,25-27,38H,1,16,18-19H2,2-4H3,(H2,32,35)(H,33,36)(H,34,37)/t25-,26+,27-/m1/s1
InChIKeyZXJCQHCMDGFXKS-KWXIBIRDSA-N
MW579.72 g/mol
LogP3.77
Rot. Bonds15

About (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

(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 (PubChem CID 59913836) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59913836
Molecular FormulaC31H37N3O6S
Molecular Weight579.72 g/mol
Exact Mass579.24
IUPAC Name(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
SMILESC=CCO[C@H](C(=O)NO)[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(N)=O)C(C)(C)SCc1ccc(OC)cc1
InChIInChI=1S/C31H37N3O6S/c1-5-16-40-26(30(37)34-38)25(18-21-10-13-22-8-6-7-9-23(22)17-21)29(36)33-27(28(32)35)31(2,3)41-19-20-11-14-24(39-4)15-12-20/h5-15,17,25-27,38H,1,16,18-19H2,2-4H3,(H2,32,35)(H,33,36)(H,34,37)/t25-,26+,27-/m1/s1
InChIKeyZXJCQHCMDGFXKS-KWXIBIRDSA-N
XLogP3.77
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-propoxybutanediamide
CID 59913884
N-[(3S)-4-tert-butyl-4-methyl-2-oxooxolan-3-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)-3-prop-2-enoxybutanediamide
CID 10116809
(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
(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
3-cyclohexyloxy-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 23387737
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(naphthalen-2-ylmethyl)-N'-phenylmethoxybutanediamide
CID 59913882
(2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 10093350
methyl (2R)-2-isocyanato-3-naphthalen-2-ylpropanoate
CID 147583826
2-amino-4,4-dimethyl-1-naphthalen-2-ylpentan-3-one
CID 118082102
sodium 4-[(2S)-2-[[(2S)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(4-methoxyphenyl)-3-oxopropyl]benzenesulfonate
CID 23693616

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCO[C@H](C(=O)NO)[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(N)=O)C(C)(C)SCc1ccc(OC)cc1.
What is the InChIKey of (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?
The InChIKey is ZXJCQHCMDGFXKS-KWXIBIRDSA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-5-16-40-26(30(37)34-38)25(18-21-10-13-22-8-6-7-9-23(22)17-21)29(36)33-27(28(32)35)31(2,3)41-19-20-11-14-24(39-4)15-12-20/h5-15,17,25-27,38H,1,16,18-19H2,2-4H3,(H2,32,35)(H,33,36)(H,34,37)/t25-,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 579.72 g/mol, XLogP of 3.77, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59913836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).