(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide

C26H35N3O4S — CID 142263237

IUPAC(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide
SMILESCNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO
InChIInChI=1S/C26H35N3O4S/c1-17(2)14-21(22(25(31)29-33)16-34-20-8-6-5-7-9-20)24(30)28-23(26(32)27-4)15-19-12-10-18(3)11-13-19/h5-13,17,21-23,33H,14-16H2,1-4H3,(H,27,32)(H,28,30)(H,29,31)/t21-,22+,23+/m1/s1
InChIKeyHFQBVZYIJNPJPJ-VJBWXMMDSA-N
MW485.65 g/mol
LogP3.34
Rot. Bonds12

About (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide

(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide (PubChem CID 142263237) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide
PubChem CID142263237
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide
SMILESCNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO
InChIInChI=1S/C26H35N3O4S/c1-17(2)14-21(22(25(31)29-33)16-34-20-8-6-5-7-9-20)24(30)28-23(26(32)27-4)15-19-12-10-18(3)11-13-19/h5-13,17,21-23,33H,14-16H2,1-4H3,(H,27,32)(H,28,30)(H,29,31)/t21-,22+,23+/m1/s1
InChIKeyHFQBVZYIJNPJPJ-VJBWXMMDSA-N
XLogP3.34
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[[2-nitroso-2-(4-phenylphenyl)ethyl]sulfanylmethyl]butanediamide
CID 91930897
(2S,3R)-6-benzyl-N-hydroxy-3-(2-methylpropyl)-4,7-dioxo-2-(phenylsulfanylmethyl)octanamide
CID 159750521
N'-hydroxy-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 143203076
N-hydroxy-2-[[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-methylpropyl)amino]methyl]-3-phenylsulfanylpropanamide
CID 22723222
(2R)-2-[(1R)-1-hydroxy-2-thiophen-2-ylsulfanylethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59104901
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide
CID 123949809
2-[4-[2-[[2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]ethanesulfonic acid
CID 10304739
(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide
CID 135764051
methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate
CID 10453253
sodium 3-[4-[(2R)-2-[[(2R)-2-[3-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]propane-1-sulfonate
CID 58582914

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide?
The IUPAC name of (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide (CID 142263237) is (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide.
What is the SMILES notation for (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide?
The canonical SMILES for (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide is CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO.
What is the InChIKey of (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide?
The InChIKey is HFQBVZYIJNPJPJ-VJBWXMMDSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-17(2)14-21(22(25(31)29-33)16-34-20-8-6-5-7-9-20)24(30)28-23(26(32)27-4)15-19-12-10-18(3)11-13-19/h5-13,17,21-23,33H,14-16H2,1-4H3,(H,27,32)(H,28,30)(H,29,31)/t21-,22+,23+/m1/s1.
What are the key properties of (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide?
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide has a molecular weight of 485.65 g/mol, XLogP of 3.34, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-3-(2-methylpropyl)-2-(phenylsulfanylmethyl)butanediamide is sourced from PubChem (CID 142263237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).