2,2,2-trichloroethyl N-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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

C28H34Cl3N7O7 — CID 162070389

About 2,2,2-trichloroethyl N-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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 162070389) has the molecular formula C28H34Cl3N7O7 and a molecular weight of 686.98 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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: 162070389
• Molecular Formula: C28H34Cl3N7O7
• Molecular Weight: 686.98 g/mol
• Exact Mass: 685.16
• IUPAC Name: 2,2,2-trichloroethyl N-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc(C(C)(C)C)c4)C(O)(O)C23N1
• InChI: InChI=1S/C28H34Cl3N7O7/c1-14-32-21-17(11-37-19(39)8-9-20(37)40)33-23(35-24(42)45-13-26(29,30)31)38-12-18(28(43,44)27(21,38)36-14)34-22(41)15-6-5-7-16(10-15)25(2,3)4/h5-7,10,17-18,21,32,36,43-44H,1,8-9,11-13H2,2-4H3,(H,34,41)(H,33,35,42)/t17-,18?,21?,27?/m0/s1
• InChIKey: AHVNBYOHBCOFHC-ZCXPMMKJSA-N
• XLogP: 0.79
• TPSA: 184.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.98
LogP ≤ 5	0.79
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-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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 162070389) is 2,2,2-trichloroethyl N-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc(C(C)(C)C)c4)C(O)(O)C23N1.

What is the InChIKey of 2,2,2-trichloroethyl N-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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 AHVNBYOHBCOFHC-ZCXPMMKJSA-N. The full InChI is InChI=1S/C28H34Cl3N7O7/c1-14-32-21-17(11-37-19(39)8-9-20(37)40)33-23(35-24(42)45-13-26(29,30)31)38-12-18(28(43,44)27(21,38)36-14)34-22(41)15-6-5-7-16(10-15)25(2,3)4/h5-7,10,17-18,21,32,36,43-44H,1,8-9,11-13H2,2-4H3,(H,34,41)(H,33,35,42)/t17-,18?,21?,27?/m0/s1.

What are the key properties of 2,2,2-trichloroethyl N-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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 686.98 g/mol, XLogP of 0.79, 5 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-[(4S)-9-[(3-tert-butylbenzoyl)amino]-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 162070389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).