CID 159302086

C152H197N10O15P — CID 159302086

IUPAC—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C(CC(=O)CCC(=O)OC[C@@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O2)c2ccc(C)cc2)cc1.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C(N)c2ccc(C)cc2)cc1.CP.O=C(O)CCC(=O)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O1.[2H]N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C76H50N4O7.C39H36N4O7.C36H15NO.CH5P.H3N.44H2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-55-85-68-50-47-62(48-51-68)70(61-45-43-60(2)44-46-61)56-67(81)49-52-73(82)86-59-69-57-79(58-72(87-69)80-54-53-71(78-75(80)84)77-74(83)63-35-26-22-27-36-63)76(64-37-28-23-29-38-64,65-39-30-24-31-40-65)66-41-32-25-33-42-66;44-35(45)21-22-36(46)49-27-32-25-42(26-34(50-32)43-24-23-33(41-38(43)48)40-37(47)28-13-5-1-6-14-28)39(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-38-35-29-27-34(28-30-35)36(37)33-25-23-32(2)24-26-33;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,22-33,35-48,50-51,53-54,69-70,72H,49,52,56-59H2,2H3,(H,77,78,83,84);1-20,23-24,32,34H,21-22,25-27H2,(H,44,45)(H,40,41,47,48);1,23-30,36H,37H2,2H3;2H2,1H3;1H3;44*1H/t69-,70?,72+;32-,34+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m00.............................................../s1/i/hD
InChIKeyLBLPYWSYYHAEOS-OYJOEPHBSA-N
MW2436.28 g/mol
LogP28.73
Rot. Bonds32

About CID 159302086

CID 159302086 (PubChem CID 159302086) has the molecular formula C152H197N10O15P and a molecular weight of 2436.28 g/mol.

Molecular Properties

Compound NameCID 159302086
PubChem CID159302086
Molecular FormulaC152H197N10O15P
Molecular Weight2436.28 g/mol
Exact Mass2434.48
IUPAC Name—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C(CC(=O)CCC(=O)OC[C@@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O2)c2ccc(C)cc2)cc1.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C(N)c2ccc(C)cc2)cc1.CP.O=C(O)CCC(=O)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O1.[2H]N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C76H50N4O7.C39H36N4O7.C36H15NO.CH5P.H3N.44H2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-55-85-68-50-47-62(48-51-68)70(61-45-43-60(2)44-46-61)56-67(81)49-52-73(82)86-59-69-57-79(58-72(87-69)80-54-53-71(78-75(80)84)77-74(83)63-35-26-22-27-36-63)76(64-37-28-23-29-38-64,65-39-30-24-31-40-65)66-41-32-25-33-42-66;44-35(45)21-22-36(46)49-27-32-25-42(26-34(50-32)43-24-23-33(41-38(43)48)40-37(47)28-13-5-1-6-14-28)39(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-38-35-29-27-34(28-30-35)36(37)33-25-23-32(2)24-26-33;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,22-33,35-48,50-51,53-54,69-70,72H,49,52,56-59H2,2H3,(H,77,78,83,84);1-20,23-24,32,34H,21-22,25-27H2,(H,44,45)(H,40,41,47,48);1,23-30,36H,37H2,2H3;2H2,1H3;1H3;44*1H/t69-,70?,72+;32-,34+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m00.............................................../s1/i/hD
InChIKeyLBLPYWSYYHAEOS-OYJOEPHBSA-N
XLogP28.73
TPSA339.37 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002436.28
LogP ≤ 528.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

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Related Compounds

[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)oxan-2-yl]methyl 6-(4-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxyphenyl)-6-(4-methylphenyl)-4-oxohexanoate
CID 158935367
[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl 6,6-bis(4-methylphenyl)-4-oxohexanoate;4-[[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid;[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl 6,6-bis(4-methylphenyl)-4-oxohexanoate;bis(4-methylphenyl)methanamine;3,7,11,15-tetramethylhexadecan-1-ol
CID 159170670
[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methylphosphonic acid
CID 166099176
N-[1-[(2R,6S)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 167312655
N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 138958504
N-[1-[6-[chloro(dimethylamino)phosphoryl]oxy-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 139480590
4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid
CID 10723158
[5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methoxybenzoate
CID 155887060
4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid
CID 141469296
4-[(2S,3R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 124929492
1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione;N-[1-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide;N-[9-[6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide;methane
CID 157076337
[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid
CID 166099186

Frequently Asked Questions

What is the IUPAC name of CID 159302086?
The IUPAC name of CID 159302086 (CID 159302086) is not available.
What is the SMILES notation for CID 159302086?
The canonical SMILES for CID 159302086 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C(CC(=O)CCC(=O)OC[C@@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](n3ccc(NC(=O)c4ccccc4)nc3=O)O2)c2ccc(C)cc2)cc1.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C(N)c2ccc(C)cc2)cc1.CP.O=C(O)CCC(=O)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O1.[2H]N.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of CID 159302086?
The InChIKey is LBLPYWSYYHAEOS-OYJOEPHBSA-N. The full InChI is InChI=1S/C76H50N4O7.C39H36N4O7.C36H15NO.CH5P.H3N.44H2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-55-85-68-50-47-62(48-51-68)70(61-45-43-60(2)44-46-61)56-67(81)49-52-73(82)86-59-69-57-79(58-72(87-69)80-54-53-71(78-75(80)84)77-74(83)63-35-26-22-27-36-63)76(64-37-28-23-29-38-64,65-39-30-24-31-40-65)66-41-32-25-33-42-66;44-35(45)21-22-36(46)49-27-32-25-42(26-34(50-32)43-24-23-33(41-38(43)48)40-37(47)28-13-5-1-6-14-28)39(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31-38-35-29-27-34(28-30-35)36(37)33-25-23-32(2)24-26-33;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,22-33,35-48,50-51,53-54,69-70,72H,49,52,56-59H2,2H3,(H,77,78,83,84);1-20,23-24,32,34H,21-22,25-27H2,(H,44,45)(H,40,41,47,48);1,23-30,36H,37H2,2H3;2H2,1H3;1H3;44*1H/t69-,70?,72+;32-,34+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m00.............................................../s1/i/hD.
What are the key properties of CID 159302086?
CID 159302086 has a molecular weight of 2436.28 g/mol, XLogP of 28.73, 32 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159302086 is sourced from PubChem (CID 159302086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).