CID 140751743

C47H62B3N4O19P3 — CID 140751743

IUPAC—
SMILES[B][C@H]1C[C@@H](OP(=O)(OCC[N+]#[C-])OC[C@H]2O[C@@H]([B])C[C@H]2OP(=O)(OCC[N+]#[C-])OC[C@H]2O[C@@H]([B])C[C@H]2OP(=O)(OCCC#N)OCC(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)COC)[C@@H](CO)O1
InChIInChI=1S/C47H62B3N4O19P3/c1-52-18-21-63-75(58,71-38-23-44(48)68-41(38)26-55)66-30-43-40(25-46(50)70-43)73-76(59,64-22-19-53-2)67-31-42-39(24-45(49)69-42)72-74(57,62-20-10-16-51)65-28-32(27-60-3)11-8-9-17-54-47(56)61-29-37-35-14-6-4-12-33(35)34-13-5-7-15-36(34)37/h4-7,12-15,32,37-46,55H,8-11,17-31H2,3H3,(H,54,56)/t32?,38-,39-,40-,41-,42-,43-,44-,45-,46-,74?,75?,76?/m1/s1
InChIKeyCQLMYXUCCDIALW-GFGQFUNVSA-N
MW1112.38 g/mol
LogP6.13
Rot. Bonds34

About CID 140751743

CID 140751743 (PubChem CID 140751743) has the molecular formula C47H62B3N4O19P3 and a molecular weight of 1112.38 g/mol.

Molecular Properties

Compound NameCID 140751743
PubChem CID140751743
Molecular FormulaC47H62B3N4O19P3
Molecular Weight1112.38 g/mol
Exact Mass1112.35
IUPAC Name—
SMILES[B][C@H]1C[C@@H](OP(=O)(OCC[N+]#[C-])OC[C@H]2O[C@@H]([B])C[C@H]2OP(=O)(OCC[N+]#[C-])OC[C@H]2O[C@@H]([B])C[C@H]2OP(=O)(OCCC#N)OCC(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)COC)[C@@H](CO)O1
InChIInChI=1S/C47H62B3N4O19P3/c1-52-18-21-63-75(58,71-38-23-44(48)68-41(38)26-55)66-30-43-40(25-46(50)70-43)73-76(59,64-22-19-53-2)67-31-42-39(24-45(49)69-42)72-74(57,62-20-10-16-51)65-28-32(27-60-3)11-8-9-17-54-47(56)61-29-37-35-14-6-4-12-33(35)34-13-5-7-15-36(34)37/h4-7,12-15,32,37-46,55H,8-11,17-31H2,3H3,(H,54,56)/t32?,38-,39-,40-,41-,42-,43-,44-,45-,46-,74?,75?,76?/m1/s1
InChIKeyCQLMYXUCCDIALW-GFGQFUNVSA-N
XLogP6.13
TPSA262.27 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.38
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
9H-fluoren-9-ylmethyl N-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]carbamate
CID 11147632
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[butoxy(2-cyanoethoxy)phosphoryl]oxyoxolan-2-yl]methyl butyl 2-isocyanoethyl phosphate
CID 140909325
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
CID 74765035
9H-fluoren-9-ylmethyl N-(5,6-dihydroxyhexyl)carbamate
CID 22492775
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride
CID 134830437
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanoic acid
CID 164586477
9H-fluoren-9-ylmethyl N-[5-[(2-methylpropan-2-yl)oxy]pentyl]carbamate
CID 176788717

Frequently Asked Questions

What is the IUPAC name of CID 140751743?
The IUPAC name of CID 140751743 (CID 140751743) is not available.
What is the SMILES notation for CID 140751743?
The canonical SMILES for CID 140751743 is [B][C@H]1C[C@@H](OP(=O)(OCC[N+]#[C-])OC[C@H]2O[C@@H]([B])C[C@H]2OP(=O)(OCC[N+]#[C-])OC[C@H]2O[C@@H]([B])C[C@H]2OP(=O)(OCCC#N)OCC(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)COC)[C@@H](CO)O1.
What is the InChIKey of CID 140751743?
The InChIKey is CQLMYXUCCDIALW-GFGQFUNVSA-N. The full InChI is InChI=1S/C47H62B3N4O19P3/c1-52-18-21-63-75(58,71-38-23-44(48)68-41(38)26-55)66-30-43-40(25-46(50)70-43)73-76(59,64-22-19-53-2)67-31-42-39(24-45(49)69-42)72-74(57,62-20-10-16-51)65-28-32(27-60-3)11-8-9-17-54-47(56)61-29-37-35-14-6-4-12-33(35)34-13-5-7-15-36(34)37/h4-7,12-15,32,37-46,55H,8-11,17-31H2,3H3,(H,54,56)/t32?,38-,39-,40-,41-,42-,43-,44-,45-,46-,74?,75?,76?/m1/s1.
What are the key properties of CID 140751743?
CID 140751743 has a molecular weight of 1112.38 g/mol, XLogP of 6.13, 34 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140751743 is sourced from PubChem (CID 140751743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).