2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

C36H38N6O6 — CID 175993416

IUPAC2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc(-c2ncc(NCCCc3ccccc3)c(=O)n2CC(=O)NCc2cc3cnccc3[nH]2)cc1
InChIInChI=1S/C36H38N6O6/c1-45-30-21-46-34-31(22-47-33(30)34)48-27-11-9-24(10-12-27)35-40-19-29(38-14-5-8-23-6-3-2-4-7-23)36(44)42(35)20-32(43)39-18-26-16-25-17-37-15-13-28(25)41-26/h2-4,6-7,9-13,15-17,19,30-31,33-34,38,41H,5,8,14,18,20-22H2,1H3,(H,39,43)/t30-,31-,33-,34-/m1/s1
InChIKeyOLNJXRLRLLZAER-SSZIUWPISA-N
MW650.74 g/mol
LogP3.71
Rot. Bonds13

About 2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (PubChem CID 175993416) has the molecular formula C36H38N6O6 and a molecular weight of 650.74 g/mol. Its IUPAC name is 2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
PubChem CID175993416
Molecular FormulaC36H38N6O6
Molecular Weight650.74 g/mol
Exact Mass650.29
IUPAC Name2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc(-c2ncc(NCCCc3ccccc3)c(=O)n2CC(=O)NCc2cc3cnccc3[nH]2)cc1
InChIInChI=1S/C36H38N6O6/c1-45-30-21-46-34-31(22-47-33(30)34)48-27-11-9-24(10-12-27)35-40-19-29(38-14-5-8-23-6-3-2-4-7-23)36(44)42(35)20-32(43)39-18-26-16-25-17-37-15-13-28(25)41-26/h2-4,6-7,9-13,15-17,19,30-31,33-34,38,41H,5,8,14,18,20-22H2,1H3,(H,39,43)/t30-,31-,33-,34-/m1/s1
InChIKeyOLNJXRLRLLZAER-SSZIUWPISA-N
XLogP3.71
TPSA141.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.74
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 175993486
2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 175993512
2-[6-(2-methylphenyl)-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 162125401
2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide
CID 175993561
2-[6-(2-fluorophenyl)-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 161167618
2-[6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 158927605
2-[3-(5-methoxypentyl)-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 158848182
2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid
CID 170789832
tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate
CID 170789760
2-[6-(3-ethylphenyl)-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[6-(3-ethylphenyl)-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine
CID 159752401
2-[6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 176846252
tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 159594243

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (CID 175993416) is 2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc(-c2ncc(NCCCc3ccccc3)c(=O)n2CC(=O)NCc2cc3cnccc3[nH]2)cc1.
What is the InChIKey of 2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?
The InChIKey is OLNJXRLRLLZAER-SSZIUWPISA-N. The full InChI is InChI=1S/C36H38N6O6/c1-45-30-21-46-34-31(22-47-33(30)34)48-27-11-9-24(10-12-27)35-40-19-29(38-14-5-8-23-6-3-2-4-7-23)36(44)42(35)20-32(43)39-18-26-16-25-17-37-15-13-28(25)41-26/h2-4,6-7,9-13,15-17,19,30-31,33-34,38,41H,5,8,14,18,20-22H2,1H3,(H,39,43)/t30-,31-,33-,34-/m1/s1.
What are the key properties of 2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?
2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide has a molecular weight of 650.74 g/mol, XLogP of 3.71, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 175993416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).