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

C26H27Cl3F3N7O8 — CID 159129914

IUPAC2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
SMILESC=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cc(OC)cc(C(F)(F)F)c4)C(O)(O)C23N1
InChIInChI=1S/C26H27Cl3F3N7O8/c1-11-33-19-15(8-38-17(40)3-4-18(38)41)34-21(36-22(43)47-10-23(27,28)29)39-9-16(25(44,45)24(19,39)37-11)35-20(42)12-5-13(26(30,31)32)7-14(6-12)46-2/h5-7,15-16,19,33,37,44-45H,1,3-4,8-10H2,2H3,(H,35,42)(H,34,36,43)/t15-,16?,19?,24?/m0/s1
InChIKeyREPQOBOUAMSWTN-DIXCMASTSA-N
MW728.90 g/mol
LogP0.52
Rot. Bonds6

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

2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (PubChem CID 159129914) has the molecular formula C26H27Cl3F3N7O8 and a molecular weight of 728.90 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
PubChem CID159129914
Molecular FormulaC26H27Cl3F3N7O8
Molecular Weight728.90 g/mol
Exact Mass727.09
IUPAC Name2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
SMILESC=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cc(OC)cc(C(F)(F)F)c4)C(O)(O)C23N1
InChIInChI=1S/C26H27Cl3F3N7O8/c1-11-33-19-15(8-38-17(40)3-4-18(38)41)34-21(36-22(43)47-10-23(27,28)29)39-9-16(25(44,45)24(19,39)37-11)35-20(42)12-5-13(26(30,31)32)7-14(6-12)46-2/h5-7,15-16,19,33,37,44-45H,1,3-4,8-10H2,2H3,(H,35,42)(H,34,36,43)/t15-,16?,19?,24?/m0/s1
InChIKeyREPQOBOUAMSWTN-DIXCMASTSA-N
XLogP0.52
TPSA194.16 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-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)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (CID 159129914) is 2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-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)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-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)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-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)c4cc(OC)cc(C(F)(F)F)c4)C(O)(O)C23N1.
What is the InChIKey of 2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?
The InChIKey is REPQOBOUAMSWTN-DIXCMASTSA-N. The full InChI is InChI=1S/C26H27Cl3F3N7O8/c1-11-33-19-15(8-38-17(40)3-4-18(38)41)34-21(36-22(43)47-10-23(27,28)29)39-9-16(25(44,45)24(19,39)37-11)35-20(42)12-5-13(26(30,31)32)7-14(6-12)46-2/h5-7,15-16,19,33,37,44-45H,1,3-4,8-10H2,2H3,(H,35,42)(H,34,36,43)/t15-,16?,19?,24?/m0/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?
2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate has a molecular weight of 728.90 g/mol, XLogP of 0.52, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[[3-methoxy-5-(trifluoromethyl)benzoyl]amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate is sourced from PubChem (CID 159129914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).