methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate

C25H38N2O11S — CID 161110702

IUPACmethyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1cc(OC)c(OCCCC(=O)NC2C(C)OC(CO)C(OC)C2O)cc1[N+](=O)[O-]
InChIInChI=1S/C25H38N2O11S/c1-14(25(31)36-5)12-39-13-16-9-18(34-3)19(10-17(16)27(32)33)37-8-6-7-21(29)26-22-15(2)38-20(11-28)24(35-4)23(22)30/h9-10,14-15,20,22-24,28,30H,6-8,11-13H2,1-5H3,(H,26,29)
InChIKeyORXLLZINHHVIFE-UHFFFAOYSA-N
MW574.65 g/mol
LogP1.45
Rot. Bonds15

About methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate

methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate (PubChem CID 161110702) has the molecular formula C25H38N2O11S and a molecular weight of 574.65 g/mol. Its IUPAC name is methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate
PubChem CID161110702
Molecular FormulaC25H38N2O11S
Molecular Weight574.65 g/mol
Exact Mass574.22
IUPAC Namemethyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCc1cc(OC)c(OCCCC(=O)NC2C(C)OC(CO)C(OC)C2O)cc1[N+](=O)[O-]
InChIInChI=1S/C25H38N2O11S/c1-14(25(31)36-5)12-39-13-16-9-18(34-3)19(10-17(16)27(32)33)37-8-6-7-21(29)26-22-15(2)38-20(11-28)24(35-4)23(22)30/h9-10,14-15,20,22-24,28,30H,6-8,11-13H2,1-5H3,(H,26,29)
InChIKeyORXLLZINHHVIFE-UHFFFAOYSA-N
XLogP1.45
TPSA175.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate (CID 161110702) is methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate is COC(=O)C(C)CSCc1cc(OC)c(OCCCC(=O)NC2C(C)OC(CO)C(OC)C2O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate?
The InChIKey is ORXLLZINHHVIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O11S/c1-14(25(31)36-5)12-39-13-16-9-18(34-3)19(10-17(16)27(32)33)37-8-6-7-21(29)26-22-15(2)38-20(11-28)24(35-4)23(22)30/h9-10,14-15,20,22-24,28,30H,6-8,11-13H2,1-5H3,(H,26,29).
What are the key properties of methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate?
methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate has a molecular weight of 574.65 g/mol, XLogP of 1.45, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 161110702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).