2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

C40H36N6O7 — CID 170789667

IUPAC2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
SMILESC[C@@H](Nc1cnc(-c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc2)n(CC(=O)NCc2cc3cnccc3[nH]2)c1=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C40H36N6O7/c1-22(24-8-11-34-29(15-24)28-4-2-3-5-33(28)53-34)44-31-18-43-39(23-6-9-27(10-7-23)52-35-21-51-37-32(47)20-50-38(35)37)46(40(31)49)19-36(48)42-17-26-14-25-16-41-13-12-30(25)45-26/h2-16,18,22,32,35,37-38,44-45,47H,17,19-21H2,1H3,(H,42,48)/t22-,32-,35-,37-,38-/m1/s1
InChIKeyQCCYEEKSDIKZDH-UNKUZELPSA-N
MW712.76 g/mol
LogP5.08
Rot. Bonds10

About 2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (PubChem CID 170789667) has the molecular formula C40H36N6O7 and a molecular weight of 712.76 g/mol. Its IUPAC name is 2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
PubChem CID170789667
Molecular FormulaC40H36N6O7
Molecular Weight712.76 g/mol
Exact Mass712.26
IUPAC Name2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
SMILESC[C@@H](Nc1cnc(-c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc2)n(CC(=O)NCc2cc3cnccc3[nH]2)c1=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C40H36N6O7/c1-22(24-8-11-34-29(15-24)28-4-2-3-5-33(28)53-34)44-31-18-43-39(23-6-9-27(10-7-23)52-35-21-51-37-32(47)20-50-38(35)37)46(40(31)49)19-36(48)42-17-26-14-25-16-41-13-12-30(25)45-26/h2-16,18,22,32,35,37-38,44-45,47H,17,19-21H2,1H3,(H,42,48)/t22-,32-,35-,37-,38-/m1/s1
InChIKeyQCCYEEKSDIKZDH-UNKUZELPSA-N
XLogP5.08
TPSA165.76 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.76
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (CID 170789667) is 2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-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-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is C[C@@H](Nc1cnc(-c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)cc2)n(CC(=O)NCc2cc3cnccc3[nH]2)c1=O)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?
The InChIKey is QCCYEEKSDIKZDH-UNKUZELPSA-N. The full InChI is InChI=1S/C40H36N6O7/c1-22(24-8-11-34-29(15-24)28-4-2-3-5-33(28)53-34)44-31-18-43-39(23-6-9-27(10-7-23)52-35-21-51-37-32(47)20-50-38(35)37)46(40(31)49)19-36(48)42-17-26-14-25-16-41-13-12-30(25)45-26/h2-16,18,22,32,35,37-38,44-45,47H,17,19-21H2,1H3,(H,42,48)/t22-,32-,35-,37-,38-/m1/s1.
What are the key properties of 2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?
2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide has a molecular weight of 712.76 g/mol, XLogP of 5.08, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 170789667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).