[2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate

C28H37N3O8S — CID 69149614

About [2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate

[2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate (PubChem CID 69149614) has the molecular formula C28H37N3O8S and a molecular weight of 575.68 g/mol. Its IUPAC name is [2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate.

Molecular Properties

• Compound Name: [2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate
• PubChem CID: 69149614
• Molecular Formula: C28H37N3O8S
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.23
• IUPAC Name: [2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate
• SMILES: COC(=O)Oc1c(C)oc(C)c1S(=O)(=O)N1CC2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)CC2C1
• InChI: InChI=1S/C28H37N3O8S/c1-18-25(39-28(33)36-3)26(19(2)38-18)40(34,35)31-15-22-13-30(14-23(22)16-31)11-9-24(20-7-5-4-6-8-20)29-27(32)21-10-12-37-17-21/h4-8,21-24H,9-17H2,1-3H3,(H,29,32)/t21?,22?,23?,24-/m0/s1
• InChIKey: NDXPRUCFGXRCSV-GVWQBGCGSA-N
• XLogP: 2.88
• TPSA: 127.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate?

The IUPAC name of [2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate (CID 69149614) is [2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate.

What is the SMILES notation for [2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate?

The canonical SMILES for [2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate is COC(=O)Oc1c(C)oc(C)c1S(=O)(=O)N1CC2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)CC2C1.

What is the InChIKey of [2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate?

The InChIKey is NDXPRUCFGXRCSV-GVWQBGCGSA-N. The full InChI is InChI=1S/C28H37N3O8S/c1-18-25(39-28(33)36-3)26(19(2)38-18)40(34,35)31-15-22-13-30(14-23(22)16-31)11-9-24(20-7-5-4-6-8-20)29-27(32)21-10-12-37-17-21/h4-8,21-24H,9-17H2,1-3H3,(H,29,32)/t21?,22?,23?,24-/m0/s1.

What are the key properties of [2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate?

[2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate has a molecular weight of 575.68 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate is sourced from PubChem (CID 69149614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).