[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate

C23H37N3O8S2 — CID 89296084

IUPAC[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate
SMILESCCC(CO)OC(COC(=O)CCCC(=O)NCCCC(C)(C)SSc1ccc([N+](=O)[O-])cn1)OC
InChIInChI=1S/C23H37N3O8S2/c1-5-18(15-27)34-22(32-4)16-33-21(29)9-6-8-19(28)24-13-7-12-23(2,3)36-35-20-11-10-17(14-25-20)26(30)31/h10-11,14,18,22,27H,5-9,12-13,15-16H2,1-4H3,(H,24,28)
InChIKeyGQPIOLNRIWMOKU-UHFFFAOYSA-N
MW547.70 g/mol
LogP3.88
Rot. Bonds19

About [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate (PubChem CID 89296084) has the molecular formula C23H37N3O8S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate
PubChem CID89296084
Molecular FormulaC23H37N3O8S2
Molecular Weight547.70 g/mol
Exact Mass547.20
IUPAC Name[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate
SMILESCCC(CO)OC(COC(=O)CCCC(=O)NCCCC(C)(C)SSc1ccc([N+](=O)[O-])cn1)OC
InChIInChI=1S/C23H37N3O8S2/c1-5-18(15-27)34-22(32-4)16-33-21(29)9-6-8-19(28)24-13-7-12-23(2,3)36-35-20-11-10-17(14-25-20)26(30)31/h10-11,14,18,22,27H,5-9,12-13,15-16H2,1-4H3,(H,24,28)
InChIKeyGQPIOLNRIWMOKU-UHFFFAOYSA-N
XLogP3.88
TPSA150.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol
CID 159992126
5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid
CID 130455562
4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
CID 82033774
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate
CID 146730664
2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate
CID 118680761
2,5-dihydroxy-1-[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoyl]oxypyrrole-3-sulfonic acid
CID 90806811
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate
CID 58035456
6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid
CID 39186293
(2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate
CID 122451535
[2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
CID 90231829
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate
CID 58176005
ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
CID 64578558

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate?
The IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate (CID 89296084) is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate.
What is the SMILES notation for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate?
The canonical SMILES for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate is CCC(CO)OC(COC(=O)CCCC(=O)NCCCC(C)(C)SSc1ccc([N+](=O)[O-])cn1)OC.
What is the InChIKey of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate?
The InChIKey is GQPIOLNRIWMOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O8S2/c1-5-18(15-27)34-22(32-4)16-33-21(29)9-6-8-19(28)24-13-7-12-23(2,3)36-35-20-11-10-17(14-25-20)26(30)31/h10-11,14,18,22,27H,5-9,12-13,15-16H2,1-4H3,(H,24,28).
What are the key properties of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate?
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate has a molecular weight of 547.70 g/mol, XLogP of 3.88, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate is sourced from PubChem (CID 89296084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).