2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate

C26H29Cl3N8O7 — CID 161156417

About 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate

2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (PubChem CID 161156417) has the molecular formula C26H29Cl3N8O7 and a molecular weight of 671.93 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
• PubChem CID: 161156417
• Molecular Formula: C26H29Cl3N8O7
• Molecular Weight: 671.93 g/mol
• Exact Mass: 670.12
• IUPAC Name: 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
• SMILES: C=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)N4CCc5ccccc54)C(O)(O)[C@]23N1
• InChI: InChI=1S/C26H29Cl3N8O7/c1-13-30-20-15(10-36-18(38)6-7-19(36)39)31-21(33-23(41)44-12-24(27,28)29)37-11-17(26(42,43)25(20,37)34-13)32-22(40)35-9-8-14-4-2-3-5-16(14)35/h2-5,15,17,20,30,34,42-43H,1,6-12H2,(H,32,40)(H,31,33,41)/t15-,17?,20-,25-/m0/s1
• InChIKey: OWNSWFZWSNKKJU-JSIZYIEASA-N
• XLogP: -0.16
• TPSA: 188.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.93
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (CID 161156417) is 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate is C=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)N4CCc5ccccc54)C(O)(O)[C@]23N1.

What is the InChIKey of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?

The InChIKey is OWNSWFZWSNKKJU-JSIZYIEASA-N. The full InChI is InChI=1S/C26H29Cl3N8O7/c1-13-30-20-15(10-36-18(38)6-7-19(36)39)31-21(33-23(41)44-12-24(27,28)29)37-11-17(26(42,43)25(20,37)34-13)32-22(40)35-9-8-14-4-2-3-5-16(14)35/h2-5,15,17,20,30,34,42-43H,1,6-12H2,(H,32,40)(H,31,33,41)/t15-,17?,20-,25-/m0/s1.

What are the key properties of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?

2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate has a molecular weight of 671.93 g/mol, XLogP of -0.16, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-9-(2,3-dihydroindole-1-carbonylamino)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate is sourced from PubChem (CID 161156417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).