tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate

C75H75N12O10P — CID 88924316

IUPACtris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate
SMILESC[C@@H](OCc1ccccc1)[C@@H](COP(=O)(OC[C@@H](Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12)[C@@H](C)OCc1ccccc1)OC[C@@H](Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12)[C@@H](C)OCc1ccccc1)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIInChI=1S/C75H75N12O10P/c1-49(92-43-52-22-10-4-11-23-52)64(82-70-61(73(76)88)37-79-85-40-58(34-67(70)85)55-28-16-7-17-29-55)46-95-98(91,96-47-65(50(2)93-44-53-24-12-5-13-25-53)83-71-62(74(77)89)38-80-86-41-59(35-68(71)86)56-30-18-8-19-31-56)97-48-66(51(3)94-45-54-26-14-6-15-27-54)84-72-63(75(78)90)39-81-87-42-60(36-69(72)87)57-32-20-9-21-33-57/h4-42,49-51,64-66,82-84H,43-48H2,1-3H3,(H2,76,88)(H2,77,89)(H2,78,90)/t49-,50-,51-,64-,65-,66-/m1/s1
InChIKeyNCLLNJIKNIDCQC-RZKSJKGHSA-N
MW1335.47 g/mol
LogP12.64
Rot. Bonds33

About tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate

tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate (PubChem CID 88924316) has the molecular formula C75H75N12O10P and a molecular weight of 1335.47 g/mol. Its IUPAC name is tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate.

Molecular Properties

Compound Nametris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate
PubChem CID88924316
Molecular FormulaC75H75N12O10P
Molecular Weight1335.47 g/mol
Exact Mass1334.55
IUPAC Nametris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate
SMILESC[C@@H](OCc1ccccc1)[C@@H](COP(=O)(OC[C@@H](Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12)[C@@H](C)OCc1ccccc1)OC[C@@H](Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12)[C@@H](C)OCc1ccccc1)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12
InChIInChI=1S/C75H75N12O10P/c1-49(92-43-52-22-10-4-11-23-52)64(82-70-61(73(76)88)37-79-85-40-58(34-67(70)85)55-28-16-7-17-29-55)46-95-98(91,96-47-65(50(2)93-44-53-24-12-5-13-25-53)83-71-62(74(77)89)38-80-86-41-59(35-68(71)86)56-30-18-8-19-31-56)97-48-66(51(3)94-45-54-26-14-6-15-27-54)84-72-63(75(78)90)39-81-87-42-60(36-69(72)87)57-32-20-9-21-33-57/h4-42,49-51,64-66,82-84H,43-48H2,1-3H3,(H2,76,88)(H2,77,89)(H2,78,90)/t49-,50-,51-,64-,65-,66-/m1/s1
InChIKeyNCLLNJIKNIDCQC-RZKSJKGHSA-N
XLogP12.64
TPSA289.71 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001335.47
LogP ≤ 512.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate?
The IUPAC name of tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate (CID 88924316) is tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate.
What is the SMILES notation for tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate?
The canonical SMILES for tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate is C[C@@H](OCc1ccccc1)[C@@H](COP(=O)(OC[C@@H](Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12)[C@@H](C)OCc1ccccc1)OC[C@@H](Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12)[C@@H](C)OCc1ccccc1)Nc1c(C(N)=O)cnn2cc(-c3ccccc3)cc12.
What is the InChIKey of tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate?
The InChIKey is NCLLNJIKNIDCQC-RZKSJKGHSA-N. The full InChI is InChI=1S/C75H75N12O10P/c1-49(92-43-52-22-10-4-11-23-52)64(82-70-61(73(76)88)37-79-85-40-58(34-67(70)85)55-28-16-7-17-29-55)46-95-98(91,96-47-65(50(2)93-44-53-24-12-5-13-25-53)83-71-62(74(77)89)38-80-86-41-59(35-68(71)86)56-30-18-8-19-31-56)97-48-66(51(3)94-45-54-26-14-6-15-27-54)84-72-63(75(78)90)39-81-87-42-60(36-69(72)87)57-32-20-9-21-33-57/h4-42,49-51,64-66,82-84H,43-48H2,1-3H3,(H2,76,88)(H2,77,89)(H2,78,90)/t49-,50-,51-,64-,65-,66-/m1/s1.
What are the key properties of tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate?
tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate has a molecular weight of 1335.47 g/mol, XLogP of 12.64, 33 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2R,3R)-2-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-phenylmethoxybutyl] phosphate is sourced from PubChem (CID 88924316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).