[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate

C150H165N18O33P3 — CID 167621320

IUPAC[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate
SMILES[C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)[C@H](OCCOP(=O)(O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)O[C@H]1[C@H](N3CCCC3=O)c3cc([N+]#[C-])ccc3OC1(C)C)C(C)(C)O2.[C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)[C@H](OCCOP(=O)(O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)O[C@H]1[C@H](N3CCCC3=O)c3cc([N+]#[C-])ccc3OC1(C)C)C(C)(C)O2.[C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)[C@H](OCCOP(=O)(O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)O[C@H]1[C@H](N3CCCC3=O)c3cc([N+]#[C-])ccc3OC1(C)C)C(C)(C)O2
InChIInChI=1S/3C50H55N6O11P/c3*1-48(2)45(42(54-21-9-12-39(54)57)34-27-31(52-7)16-19-37(34)63-48)61-24-25-62-68(60,66-46-43(55-22-10-13-40(55)58)33-26-30(29-51)15-18-36(33)64-49(46,3)4)67-47-44(56-23-11-14-41(56)59)35-28-32(53-8)17-20-38(35)65-50(47,5)6/h3*15-20,26-28,42-47H,9-14,21-25H2,1-6H3/t3*42?,43-,44-,45+,46+,47+,68?/m111/s1
InChIKeyMMCZGLUVJQOVRG-IWPOMUPRSA-N
MW2840.98 g/mol
LogP26.53
Rot. Bonds36

About [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate

[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate (PubChem CID 167621320) has the molecular formula C150H165N18O33P3 and a molecular weight of 2840.98 g/mol. Its IUPAC name is [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate.

Molecular Properties

Compound Name[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate
PubChem CID167621320
Molecular FormulaC150H165N18O33P3
Molecular Weight2840.98 g/mol
Exact Mass2839.10
IUPAC Name[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate
SMILES[C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)[C@H](OCCOP(=O)(O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)O[C@H]1[C@H](N3CCCC3=O)c3cc([N+]#[C-])ccc3OC1(C)C)C(C)(C)O2.[C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)[C@H](OCCOP(=O)(O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)O[C@H]1[C@H](N3CCCC3=O)c3cc([N+]#[C-])ccc3OC1(C)C)C(C)(C)O2.[C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)[C@H](OCCOP(=O)(O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)O[C@H]1[C@H](N3CCCC3=O)c3cc([N+]#[C-])ccc3OC1(C)C)C(C)(C)O2
InChIInChI=1S/3C50H55N6O11P/c3*1-48(2)45(42(54-21-9-12-39(54)57)34-27-31(52-7)16-19-37(34)63-48)61-24-25-62-68(60,66-46-43(55-22-10-13-40(55)58)33-26-30(29-51)15-18-36(33)64-49(46,3)4)67-47-44(56-23-11-14-41(56)59)35-28-32(53-8)17-20-38(35)65-50(47,5)6/h3*15-20,26-28,42-47H,9-14,21-25H2,1-6H3/t3*42?,43-,44-,45+,46+,47+,68?/m111/s1
InChIKeyMMCZGLUVJQOVRG-IWPOMUPRSA-N
XLogP26.53
TPSA525.36 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002840.98
LogP ≤ 526.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate with MolForge

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Related Compounds

2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate
CID 166057795
[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
CID 165387361
sodium;carbanylium;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl hydrogen phosphate;bis([(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl hydrogen phosphate);bis([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl hydrogen phosphate);[(3S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl hydrogen phosphate
CID 167691913
carbanylium;bis(2-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl [6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate)
CID 167658170
dibutyl [(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] phosphate
CID 118287332
[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 6-[hydroxy-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl]oxyhexyl hydrogen phosphate;[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 167622397
[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphate;[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] hydrogen phosphite
CID 167667094
[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 166057793
[(3S,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-methylphosphinic acid
CID 167678461
[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 140762138
bis[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphoryl-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]phosphinic acid;[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]phosphinic acid
CID 167587061
potassium;sodium;carbanylium;tris([(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate);[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3R,4S)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy-hydroxyphosphoryl]oxyethyl phosphate
CID 167603296

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate?
The IUPAC name of [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate (CID 167621320) is [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate.
What is the SMILES notation for [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate?
The canonical SMILES for [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate is [C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)[C@H](OCCOP(=O)(O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)O[C@H]1[C@H](N3CCCC3=O)c3cc([N+]#[C-])ccc3OC1(C)C)C(C)(C)O2.[C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)[C@H](OCCOP(=O)(O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)O[C@H]1[C@H](N3CCCC3=O)c3cc([N+]#[C-])ccc3OC1(C)C)C(C)(C)O2.[C-]#[N+]c1ccc2c(c1)C(N1CCCC1=O)[C@H](OCCOP(=O)(O[C@H]1[C@H](N3CCCC3=O)c3cc(C#N)ccc3OC1(C)C)O[C@H]1[C@H](N3CCCC3=O)c3cc([N+]#[C-])ccc3OC1(C)C)C(C)(C)O2.
What is the InChIKey of [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate?
The InChIKey is MMCZGLUVJQOVRG-IWPOMUPRSA-N. The full InChI is InChI=1S/3C50H55N6O11P/c3*1-48(2)45(42(54-21-9-12-39(54)57)34-27-31(52-7)16-19-37(34)63-48)61-24-25-62-68(60,66-46-43(55-22-10-13-40(55)58)33-26-30(29-51)15-18-36(33)64-49(46,3)4)67-47-44(56-23-11-14-41(56)59)35-28-32(53-8)17-20-38(35)65-50(47,5)6/h3*15-20,26-28,42-47H,9-14,21-25H2,1-6H3/t3*42?,43-,44-,45+,46+,47+,68?/m111/s1.
What are the key properties of [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate?
[(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate has a molecular weight of 2840.98 g/mol, XLogP of 26.53, 36 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] [(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl] 2-[[(3S,4R)-6-isocyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl phosphate is sourced from PubChem (CID 167621320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).