S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate

C47H78N8O16S — CID 155097073

IUPACS-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCCNCCOCCOCCOCCNC(=O)C1Cc2ccc(cc2)OCCCC(C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C47H78N8O16S/c1-34(2)28-39-38(46(62)55-64)6-4-16-71-37-9-7-36(8-10-37)29-40(54-45(39)61)47(63)50-14-19-68-23-27-70-25-21-66-17-12-48-11-5-15-65-20-24-69-26-22-67-18-13-49-41(57)30-51-42(58)31-52-43(59)32-53-44(60)33-72-35(3)56/h7-10,34,38-40,48,64H,4-6,11-33H2,1-3H3,(H,49,57)(H,50,63)(H,51,58)(H,52,59)(H,53,60)(H,54,61)(H,55,62)/t38?,39-,40?/m1/s1
InChIKeyKUYWNFMCIZOALZ-QKBUNSPJSA-N
MW1043.25 g/mol
LogP-1.39
Rot. Bonds37

About S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate

S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate (PubChem CID 155097073) has the molecular formula C47H78N8O16S and a molecular weight of 1043.25 g/mol. Its IUPAC name is S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
PubChem CID155097073
Molecular FormulaC47H78N8O16S
Molecular Weight1043.25 g/mol
Exact Mass1042.53
IUPAC NameS-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCCNCCOCCOCCOCCNC(=O)C1Cc2ccc(cc2)OCCCC(C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C47H78N8O16S/c1-34(2)28-39-38(46(62)55-64)6-4-16-71-37-9-7-36(8-10-37)29-40(54-45(39)61)47(63)50-14-19-68-23-27-70-25-21-66-17-12-48-11-5-15-65-20-24-69-26-22-67-18-13-49-41(57)30-51-42(58)31-52-43(59)32-53-44(60)33-72-35(3)56/h7-10,34,38-40,48,64H,4-6,11-33H2,1-3H3,(H,49,57)(H,50,63)(H,51,58)(H,52,59)(H,53,60)(H,54,61)(H,55,62)/t38?,39-,40?/m1/s1
InChIKeyKUYWNFMCIZOALZ-QKBUNSPJSA-N
XLogP-1.39
TPSA317.64 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.25
LogP ≤ 5-1.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate (CID 155097073) is S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCCNCCOCCOCCOCCNC(=O)C1Cc2ccc(cc2)OCCCC(C(=O)NO)[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is KUYWNFMCIZOALZ-QKBUNSPJSA-N. The full InChI is InChI=1S/C47H78N8O16S/c1-34(2)28-39-38(46(62)55-64)6-4-16-71-37-9-7-36(8-10-37)29-40(54-45(39)61)47(63)50-14-19-68-23-27-70-25-21-66-17-12-48-11-5-15-65-20-24-69-26-22-67-18-13-49-41(57)30-51-42(58)31-52-43(59)32-53-44(60)33-72-35(3)56/h7-10,34,38-40,48,64H,4-6,11-33H2,1-3H3,(H,49,57)(H,50,63)(H,51,58)(H,52,59)(H,53,60)(H,54,61)(H,55,62)/t38?,39-,40?/m1/s1.
What are the key properties of S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 1043.25 g/mol, XLogP of -1.39, 37 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[2-[[2-[[2-[2-[2-[2-[3-[2-[2-[2-[2-[[(7R)-6-(hydroxycarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 155097073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).