5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

C25H33N5O5 — CID 162795944

IUPAC5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@H]3OC[C@H]4NC(=O)CC(C)(C)CC(=O)O)n2)cc1
InChIInChI=1S/C25H33N5O5/c1-25(2,12-21(32)33)11-20(31)27-18-13-34-23-19(14-35-22(18)23)29-24-26-10-9-17(28-24)15-5-7-16(8-6-15)30(3)4/h5-10,18-19,22-23H,11-14H2,1-4H3,(H,27,31)(H,32,33)(H,26,28,29)/t18-,19+,22-,23+/m1/s1
InChIKeyWTVRZTJAKXZVPA-VNHKHXMHSA-N
MW483.57 g/mol
LogP2.16
Rot. Bonds9

About 5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 162795944) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID162795944
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Name5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@H]3OC[C@H]4NC(=O)CC(C)(C)CC(=O)O)n2)cc1
InChIInChI=1S/C25H33N5O5/c1-25(2,12-21(32)33)11-20(31)27-18-13-34-23-19(14-35-22(18)23)29-24-26-10-9-17(28-24)15-5-7-16(8-6-15)30(3)4/h5-10,18-19,22-23H,11-14H2,1-4H3,(H,27,31)(H,32,33)(H,26,28,29)/t18-,19+,22-,23+/m1/s1
InChIKeyWTVRZTJAKXZVPA-VNHKHXMHSA-N
XLogP2.16
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 162795944) is 5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is CN(C)c1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@H]3OC[C@H]4NC(=O)CC(C)(C)CC(=O)O)n2)cc1.
What is the InChIKey of 5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is WTVRZTJAKXZVPA-VNHKHXMHSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-25(2,12-21(32)33)11-20(31)27-18-13-34-23-19(14-35-22(18)23)29-24-26-10-9-17(28-24)15-5-7-16(8-6-15)30(3)4/h5-10,18-19,22-23H,11-14H2,1-4H3,(H,27,31)(H,32,33)(H,26,28,29)/t18-,19+,22-,23+/m1/s1.
What are the key properties of 5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 483.57 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,3aS,6R,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 162795944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).