2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C34H41N3O8S — CID 155903401

IUPAC2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1C(CN1C(=O)N(C(C)(C)C(=O)O)C(=O)C2C(C)=C(c3ncco3)SC21)OC1C[C@@H]2CC(O)(C3CC3)C[C@@H]2C1
InChIInChI=1S/C34H41N3O8S/c1-18-26-29(38)37(33(2,3)31(39)40)32(41)36(30(26)46-27(18)28-35-11-12-44-28)17-25(23-7-5-6-8-24(23)43-4)45-22-13-19-15-34(42,21-9-10-21)16-20(19)14-22/h5-8,11-12,19-22,25-26,30,42H,9-10,13-17H2,1-4H3,(H,39,40)/t19-,20+,22?,25?,26?,30?,34?
InChIKeyVVFJSVWKGUKYNS-WFAFHITRSA-N
MW651.78 g/mol
LogP5.32
Rot. Bonds10

About 2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 155903401) has the molecular formula C34H41N3O8S and a molecular weight of 651.78 g/mol. Its IUPAC name is 2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID155903401
Molecular FormulaC34H41N3O8S
Molecular Weight651.78 g/mol
Exact Mass651.26
IUPAC Name2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1C(CN1C(=O)N(C(C)(C)C(=O)O)C(=O)C2C(C)=C(c3ncco3)SC21)OC1C[C@@H]2CC(O)(C3CC3)C[C@@H]2C1
InChIInChI=1S/C34H41N3O8S/c1-18-26-29(38)37(33(2,3)31(39)40)32(41)36(30(26)46-27(18)28-35-11-12-44-28)17-25(23-7-5-6-8-24(23)43-4)45-22-13-19-15-34(42,21-9-10-21)16-20(19)14-22/h5-8,11-12,19-22,25-26,30,42H,9-10,13-17H2,1-4H3,(H,39,40)/t19-,20+,22?,25?,26?,30?,34?
InChIKeyVVFJSVWKGUKYNS-WFAFHITRSA-N
XLogP5.32
TPSA142.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.78
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

US10759812, Example 18
CID 155903396
US10759812, Example 17
CID 155903395
US10759812, Example 21
CID 155903399
US10759812, Example 1
CID 155903390
US10759812, Example 10
CID 155903391
US10759812, Example 19
CID 155903398
US10759812, Example 29
CID 155903404
US10995099, Example 42
CID 162368973
US10995099, Example 69
CID 162369000
US11186587, Example 1
CID 163199944
US11186587, Example 3
CID 163199946
US11186587, Example 20
CID 163199962

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 155903401) is 2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccccc1C(CN1C(=O)N(C(C)(C)C(=O)O)C(=O)C2C(C)=C(c3ncco3)SC21)OC1C[C@@H]2CC(O)(C3CC3)C[C@@H]2C1.
What is the InChIKey of 2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is VVFJSVWKGUKYNS-WFAFHITRSA-N. The full InChI is InChI=1S/C34H41N3O8S/c1-18-26-29(38)37(33(2,3)31(39)40)32(41)36(30(26)46-27(18)28-35-11-12-44-28)17-25(23-7-5-6-8-24(23)43-4)45-22-13-19-15-34(42,21-9-10-21)16-20(19)14-22/h5-8,11-12,19-22,25-26,30,42H,9-10,13-17H2,1-4H3,(H,39,40)/t19-,20+,22?,25?,26?,30?,34?.
What are the key properties of 2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 651.78 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(3aS,6aR)-5-cyclopropyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 155903401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).