2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

C47H60N4O6S2Si — CID 154405090

IUPAC2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
SMILESCN(CCCc1cn(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c3[nH]c(=O)ccc23)c2ccccc12)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C47H60N4O6S2Si/c1-46(2,3)60(5,6)57-40(36-21-23-39(52)44-37(36)22-24-43(53)49-44)30-48-25-27-51-31-32(35-13-7-8-14-38(35)51)12-9-26-50(4)33-17-19-34(20-18-33)56-47(45(54)55,41-15-10-28-58-41)42-16-11-29-59-42/h7-8,10-11,13-16,21-24,28-29,31,33-34,40,48,52H,9,12,17-20,25-27,30H2,1-6H3,(H,49,53)(H,54,55)/t33?,34?,40-/m0/s1
InChIKeyTWAWXBKZJNHWFX-VCWBJQSESA-N
MW869.24 g/mol
LogP9.88
Rot. Bonds18

About 2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (PubChem CID 154405090) has the molecular formula C47H60N4O6S2Si and a molecular weight of 869.24 g/mol. Its IUPAC name is 2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
PubChem CID154405090
Molecular FormulaC47H60N4O6S2Si
Molecular Weight869.24 g/mol
Exact Mass868.37
IUPAC Name2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
SMILESCN(CCCc1cn(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c3[nH]c(=O)ccc23)c2ccccc12)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1
InChIInChI=1S/C47H60N4O6S2Si/c1-46(2,3)60(5,6)57-40(36-21-23-39(52)44-37(36)22-24-43(53)49-44)30-48-25-27-51-31-32(35-13-7-8-14-38(35)51)12-9-26-50(4)33-17-19-34(20-18-33)56-47(45(54)55,41-15-10-28-58-41)42-16-11-29-59-42/h7-8,10-11,13-16,21-24,28-29,31,33-34,40,48,52H,9,12,17-20,25-27,30H2,1-6H3,(H,49,53)(H,54,55)/t33?,34?,40-/m0/s1
InChIKeyTWAWXBKZJNHWFX-VCWBJQSESA-N
XLogP9.88
TPSA129.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.24
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
The IUPAC name of 2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (CID 154405090) is 2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.
What is the SMILES notation for 2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
The canonical SMILES for 2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is CN(CCCc1cn(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c3[nH]c(=O)ccc23)c2ccccc12)C1CCC(OC(C(=O)O)(c2cccs2)c2cccs2)CC1.
What is the InChIKey of 2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
The InChIKey is TWAWXBKZJNHWFX-VCWBJQSESA-N. The full InChI is InChI=1S/C47H60N4O6S2Si/c1-46(2,3)60(5,6)57-40(36-21-23-39(52)44-37(36)22-24-43(53)49-44)30-48-25-27-51-31-32(35-13-7-8-14-38(35)51)12-9-26-50(4)33-17-19-34(20-18-33)56-47(45(54)55,41-15-10-28-58-41)42-16-11-29-59-42/h7-8,10-11,13-16,21-24,28-29,31,33-34,40,48,52H,9,12,17-20,25-27,30H2,1-6H3,(H,49,53)(H,54,55)/t33?,34?,40-/m0/s1.
What are the key properties of 2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?
2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid has a molecular weight of 869.24 g/mol, XLogP of 9.88, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]indol-3-yl]propyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is sourced from PubChem (CID 154405090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).