2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate

C22H27N3O6S2 — CID 147519564

IUPAC2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate
SMILESC[C@@H](Cc1ccc(O)cc1)C[C@H](C)C(=O)NCC(=O)OCCSSc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O6S2/c1-15(13-17-5-7-18(26)8-6-17)12-16(2)21(28)24-14-20(27)31-10-11-32-33-22-19(25(29)30)4-3-9-23-22/h3-9,15-16,26H,10-14H2,1-2H3,(H,24,28)/t15-,16+/m1/s1
InChIKeyFKWYFPNCSACPHY-CVEARBPZSA-N
MW493.61 g/mol
LogP4.00
Rot. Bonds13

About 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate

2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate (PubChem CID 147519564) has the molecular formula C22H27N3O6S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate.

Molecular Properties

Compound Name2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate
PubChem CID147519564
Molecular FormulaC22H27N3O6S2
Molecular Weight493.61 g/mol
Exact Mass493.13
IUPAC Name2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate
SMILESC[C@@H](Cc1ccc(O)cc1)C[C@H](C)C(=O)NCC(=O)OCCSSc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O6S2/c1-15(13-17-5-7-18(26)8-6-17)12-16(2)21(28)24-14-20(27)31-10-11-32-33-22-19(25(29)30)4-3-9-23-22/h3-9,15-16,26H,10-14H2,1-2H3,(H,24,28)/t15-,16+/m1/s1
InChIKeyFKWYFPNCSACPHY-CVEARBPZSA-N
XLogP4.00
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 14583357
(2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide
CID 13420920
4-[(3-nitro-2-pyridinyl)sulfanyloxymethyl]benzoic acid
CID 138675129
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
(3S,4S)-3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]propanoyl]amino]pentanoyl]amino]heptanamide
CID 88657993
2-(2-methoxyethylsulfanyl)-3-nitropyridine
CID 133275081
[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoate;[4-[2-[1-[2-[2,5-dimethyl-5-(2-methylpropanoylamino)-4-oxohexoxy]ethoxy]propan-2-ylamino]-2-oxoethoxy]phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 161219504
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-[(3-nitro-2-pyridinyl)disulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanamide
CID 166642608
2-(3-chloro-2-methylpropyl)sulfanyl-3-nitropyridine
CID 66103569
tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate
CID 71565361
[[(1R,3R)-1-acetyloxy-1-[4-[[(2R,4S)-1-(4-hydroxyphenyl)-4-methyl-5-oxo-5-[[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethyl]amino]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]methyl butanoate
CID 157162012
(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
CID 6945385

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate?
The IUPAC name of 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate (CID 147519564) is 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate.
What is the SMILES notation for 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate?
The canonical SMILES for 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate is C[C@@H](Cc1ccc(O)cc1)C[C@H](C)C(=O)NCC(=O)OCCSSc1ncccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate?
The InChIKey is FKWYFPNCSACPHY-CVEARBPZSA-N. The full InChI is InChI=1S/C22H27N3O6S2/c1-15(13-17-5-7-18(26)8-6-17)12-16(2)21(28)24-14-20(27)31-10-11-32-33-22-19(25(29)30)4-3-9-23-22/h3-9,15-16,26H,10-14H2,1-2H3,(H,24,28)/t15-,16+/m1/s1.
What are the key properties of 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate?
2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate has a molecular weight of 493.61 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-2-pyridinyl)disulfanyl]ethyl 2-[[(2S,4R)-5-(4-hydroxyphenyl)-2,4-dimethylpentanoyl]amino]acetate is sourced from PubChem (CID 147519564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).