2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid

C25H22N4O7 — CID 11912813

About 2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid

2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid (PubChem CID 11912813) has the molecular formula C25H22N4O7 and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid
• PubChem CID: 11912813
• Molecular Formula: C25H22N4O7
• Molecular Weight: 490.47 g/mol
• Exact Mass: 490.15
• IUPAC Name: 2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid
• SMILES: O=C(O)c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C25H22N4O7/c30-23(14-3-1-2-4-15(14)24(31)32)27-17-10-33-22-18(11-34-21(17)22)29-25-26-8-7-16(28-25)13-5-6-19-20(9-13)36-12-35-19/h1-9,17-18,21-22H,10-12H2,(H,27,30)(H,31,32)(H,26,28,29)/t17-,18-,21+,22+/m0/s1
• InChIKey: LOYBQKOVJKWXOX-MOXQZVSFSA-N
• XLogP: 1.95
• TPSA: 141.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid (CID 11912813) is 2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc3c(c2)OCO3)n1.

What is the InChIKey of 2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid?

The InChIKey is LOYBQKOVJKWXOX-MOXQZVSFSA-N. The full InChI is InChI=1S/C25H22N4O7/c30-23(14-3-1-2-4-15(14)24(31)32)27-17-10-33-22-18(11-34-21(17)22)29-25-26-8-7-16(28-25)13-5-6-19-20(9-13)36-12-35-19/h1-9,17-18,21-22H,10-12H2,(H,27,30)(H,31,32)(H,26,28,29)/t17-,18-,21+,22+/m0/s1.

What are the key properties of 2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid?

2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid has a molecular weight of 490.47 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,3aR,6S,6aR)-3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 11912813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).