[4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate

C25H33N3O13S — CID 10240144

IUPAC[4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate
SMILESCC(=O)NC(C(=O)N[C@]1(OC(=O)CCCOC(=O)c2ccccc2OC(C)=O)O[C@H](CO)[C@H](O)[C@H]1O)C(C)(C)SN=O
InChIInChI=1S/C25H33N3O13S/c1-13(30)26-20(24(3,4)42-28-37)22(35)27-25(21(34)19(33)17(12-29)40-25)41-18(32)10-7-11-38-23(36)15-8-5-6-9-16(15)39-14(2)31/h5-6,8-9,17,19-21,29,33-34H,7,10-12H2,1-4H3,(H,26,30)(H,27,35)/t17-,19+,20?,21-,25+/m1/s1
InChIKeyKQHPGFVIDDKZAS-IJWGYGMZSA-N
MW615.61 g/mol
LogP-0.33
Rot. Bonds14

About [4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate

[4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate (PubChem CID 10240144) has the molecular formula C25H33N3O13S and a molecular weight of 615.61 g/mol. Its IUPAC name is [4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate
PubChem CID10240144
Molecular FormulaC25H33N3O13S
Molecular Weight615.61 g/mol
Exact Mass615.17
IUPAC Name[4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate
SMILESCC(=O)NC(C(=O)N[C@]1(OC(=O)CCCOC(=O)c2ccccc2OC(C)=O)O[C@H](CO)[C@H](O)[C@H]1O)C(C)(C)SN=O
InChIInChI=1S/C25H33N3O13S/c1-13(30)26-20(24(3,4)42-28-37)22(35)27-25(21(34)19(33)17(12-29)40-25)41-18(32)10-7-11-38-23(36)15-8-5-6-9-16(15)39-14(2)31/h5-6,8-9,17,19-21,29,33-34H,7,10-12H2,1-4H3,(H,26,30)(H,27,35)/t17-,19+,20?,21-,25+/m1/s1
InChIKeyKQHPGFVIDDKZAS-IJWGYGMZSA-N
XLogP-0.33
TPSA236.45 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.61
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate with MolForge

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Related Compounds

4-oxopentyl 2-acetyloxybenzoate
CID 89129205
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide
CID 5211063
methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 59939231
1,4-dioxaspiro[4.5]decan-3-ylmethyl 2-acetyloxybenzoate
CID 70345811
3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate
CID 155388021
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
(2-acetamidophenyl)methyl 2-acetyloxybenzoate
CID 20571663
[2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate
CID 141149831
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
CID 140799841
2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
CID 124895090

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate?
The IUPAC name of [4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate (CID 10240144) is [4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate.
What is the SMILES notation for [4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate?
The canonical SMILES for [4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate is CC(=O)NC(C(=O)N[C@]1(OC(=O)CCCOC(=O)c2ccccc2OC(C)=O)O[C@H](CO)[C@H](O)[C@H]1O)C(C)(C)SN=O.
What is the InChIKey of [4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate?
The InChIKey is KQHPGFVIDDKZAS-IJWGYGMZSA-N. The full InChI is InChI=1S/C25H33N3O13S/c1-13(30)26-20(24(3,4)42-28-37)22(35)27-25(21(34)19(33)17(12-29)40-25)41-18(32)10-7-11-38-23(36)15-8-5-6-9-16(15)39-14(2)31/h5-6,8-9,17,19-21,29,33-34H,7,10-12H2,1-4H3,(H,26,30)(H,27,35)/t17-,19+,20?,21-,25+/m1/s1.
What are the key properties of [4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate?
[4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate has a molecular weight of 615.61 g/mol, XLogP of -0.33, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R,4R,5R)-2-[(2-acetamido-3-methyl-3-nitrososulfanylbutanoyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-oxobutyl] 2-acetyloxybenzoate is sourced from PubChem (CID 10240144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).