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

C161H173Cl18F3N42O43 — CID 167648558

IUPAC2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-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(C)c(C)c(OC)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cc(C)cc(C(F)(F)F)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc(-c5ccccc5)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc(C)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc(C)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc5ccccc45)C(O)(O)C23N1
InChIInChI=1S/C30H30Cl3N7O7.C28H28Cl3N7O7.C27H32Cl3N7O8.C26H27Cl3F3N7O7.2C25H28Cl3N7O7/c1-16-34-24-20(13-39-22(41)10-11-23(39)42)35-26(37-27(44)47-15-28(31,32)33)40-14-21(30(45,46)29(24,40)38-16)36-25(43)19-9-5-8-18(12-19)17-6-3-2-4-7-17;1-14-32-22-18(11-37-20(39)9-10-21(37)40)33-24(35-25(42)45-13-26(29,30)31)38-12-19(28(43,44)27(22,38)36-14)34-23(41)17-8-4-6-15-5-2-3-7-16(15)17;1-12-7-15(8-17(44-4)13(12)2)22(40)33-18-10-37-23(34-24(41)45-11-25(28,29)30)32-16(9-36-19(38)5-6-20(36)39)21-26(37,27(18,42)43)35-14(3)31-21;1-11-5-13(7-14(6-11)26(30,31)32)20(42)35-16-9-39-21(36-22(43)46-10-23(27,28)29)34-15(8-38-17(40)3-4-18(38)41)19-24(39,25(16,44)45)37-12(2)33-19;2*1-12-4-3-5-14(8-12)20(38)31-16-10-35-21(32-22(39)42-11-23(26,27)28)30-15(9-34-17(36)6-7-18(34)37)19-24(35,25(16,40)41)33-13(2)29-19/h2-9,12,20-21,24,34,38,45-46H,1,10-11,13-15H2,(H,36,43)(H,35,37,44);2-8,18-19,22,32,36,43-44H,1,9-13H2,(H,34,41)(H,33,35,42);7-8,16,18,21,31,35,42-43H,3,5-6,9-11H2,1-2,4H3,(H,33,40)(H,32,34,41);5-7,15-16,19,33,37,44-45H,2-4,8-10H2,1H3,(H,35,42)(H,34,36,43);2*3-5,8,15-16,19,29,33,40-41H,2,6-7,9-11H2,1H3,(H,31,38)(H,30,32,39)/t20-,21?,24?,29?;18-,19?,22?,27?;16-,18?,21?,26?;3*15-,16?,19?,24?/m000000/s1
InChIKeyQFWSGDOCIOHYBE-ZVYVDQFOSA-N
MW4079.55 g/mol
LogP2.35
Rot. Bonds32

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

2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (PubChem CID 167648558) has the molecular formula C161H173Cl18F3N42O43 and a molecular weight of 4079.55 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate
PubChem CID167648558
Molecular FormulaC161H173Cl18F3N42O43
Molecular Weight4079.55 g/mol
Exact Mass4068.70
IUPAC Name2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-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(C)c(C)c(OC)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cc(C)cc(C(F)(F)F)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc(-c5ccccc5)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc(C)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc(C)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc5ccccc45)C(O)(O)C23N1
InChIInChI=1S/C30H30Cl3N7O7.C28H28Cl3N7O7.C27H32Cl3N7O8.C26H27Cl3F3N7O7.2C25H28Cl3N7O7/c1-16-34-24-20(13-39-22(41)10-11-23(39)42)35-26(37-27(44)47-15-28(31,32)33)40-14-21(30(45,46)29(24,40)38-16)36-25(43)19-9-5-8-18(12-19)17-6-3-2-4-7-17;1-14-32-22-18(11-37-20(39)9-10-21(37)40)33-24(35-25(42)45-13-26(29,30)31)38-12-19(28(43,44)27(22,38)36-14)34-23(41)17-8-4-6-15-5-2-3-7-16(15)17;1-12-7-15(8-17(44-4)13(12)2)22(40)33-18-10-37-23(34-24(41)45-11-25(28,29)30)32-16(9-36-19(38)5-6-20(36)39)21-26(37,27(18,42)43)35-14(3)31-21;1-11-5-13(7-14(6-11)26(30,31)32)20(42)35-16-9-39-21(36-22(43)46-10-23(27,28)29)34-15(8-38-17(40)3-4-18(38)41)19-24(39,25(16,44)45)37-12(2)33-19;2*1-12-4-3-5-14(8-12)20(38)31-16-10-35-21(32-22(39)42-11-23(26,27)28)30-15(9-34-17(36)6-7-18(34)37)19-24(35,25(16,40)41)33-13(2)29-19/h2-9,12,20-21,24,34,38,45-46H,1,10-11,13-15H2,(H,36,43)(H,35,37,44);2-8,18-19,22,32,36,43-44H,1,9-13H2,(H,34,41)(H,33,35,42);7-8,16,18,21,31,35,42-43H,3,5-6,9-11H2,1-2,4H3,(H,33,40)(H,32,34,41);5-7,15-16,19,33,37,44-45H,2-4,8-10H2,1H3,(H,35,42)(H,34,36,43);2*3-5,8,15-16,19,29,33,40-41H,2,6-7,9-11H2,1H3,(H,31,38)(H,30,32,39)/t20-,21?,24?,29?;18-,19?,22?,27?;16-,18?,21?,26?;3*15-,16?,19?,24?/m000000/s1
InChIKeyQFWSGDOCIOHYBE-ZVYVDQFOSA-N
XLogP2.35
TPSA1118.81 Ų
H-Bond Donors36
H-Bond Acceptors67
Rotatable Bonds32
Heavy Atoms267
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004079.55
LogP ≤ 52.35
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1067

Analyze 2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-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)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate (CID 167648558) is 2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-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)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-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)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-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(C)c(C)c(OC)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cc(C)cc(C(F)(F)F)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc(-c5ccccc5)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc(C)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc(C)c4)C(O)(O)C23N1.C=C1NC2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CC(NC(=O)c4cccc5ccccc45)C(O)(O)C23N1.
What is the InChIKey of 2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?
The InChIKey is QFWSGDOCIOHYBE-ZVYVDQFOSA-N. The full InChI is InChI=1S/C30H30Cl3N7O7.C28H28Cl3N7O7.C27H32Cl3N7O8.C26H27Cl3F3N7O7.2C25H28Cl3N7O7/c1-16-34-24-20(13-39-22(41)10-11-23(39)42)35-26(37-27(44)47-15-28(31,32)33)40-14-21(30(45,46)29(24,40)38-16)36-25(43)19-9-5-8-18(12-19)17-6-3-2-4-7-17;1-14-32-22-18(11-37-20(39)9-10-21(37)40)33-24(35-25(42)45-13-26(29,30)31)38-12-19(28(43,44)27(22,38)36-14)34-23(41)17-8-4-6-15-5-2-3-7-16(15)17;1-12-7-15(8-17(44-4)13(12)2)22(40)33-18-10-37-23(34-24(41)45-11-25(28,29)30)32-16(9-36-19(38)5-6-20(36)39)21-26(37,27(18,42)43)35-14(3)31-21;1-11-5-13(7-14(6-11)26(30,31)32)20(42)35-16-9-39-21(36-22(43)46-10-23(27,28)29)34-15(8-38-17(40)3-4-18(38)41)19-24(39,25(16,44)45)37-12(2)33-19;2*1-12-4-3-5-14(8-12)20(38)31-16-10-35-21(32-22(39)42-11-23(26,27)28)30-15(9-34-17(36)6-7-18(34)37)19-24(35,25(16,40)41)33-13(2)29-19/h2-9,12,20-21,24,34,38,45-46H,1,10-11,13-15H2,(H,36,43)(H,35,37,44);2-8,18-19,22,32,36,43-44H,1,9-13H2,(H,34,41)(H,33,35,42);7-8,16,18,21,31,35,42-43H,3,5-6,9-11H2,1-2,4H3,(H,33,40)(H,32,34,41);5-7,15-16,19,33,37,44-45H,2-4,8-10H2,1H3,(H,35,42)(H,34,36,43);2*3-5,8,15-16,19,29,33,40-41H,2,6-7,9-11H2,1H3,(H,31,38)(H,30,32,39)/t20-,21?,24?,29?;18-,19?,22?,27?;16-,18?,21?,26?;3*15-,16?,19?,24?/m000000/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate?
2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate has a molecular weight of 4079.55 g/mol, XLogP of 2.35, 32 rotatable bonds, 36 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methoxy-4,5-dimethylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;bis(2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-9-[(3-methylbenzoyl)amino]-2-methylidene-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate);2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[[3-methyl-5-(trifluoromethyl)benzoyl]amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-(naphthalene-1-carbonylamino)-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate;2,2,2-trichloroethyl N-[(3aS,4S)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-2-methylidene-9-[(3-phenylbenzoyl)amino]-1,3,3a,4,8,9-hexahydropyrrolo[1,2-c]purin-6-yl]carbamate is sourced from PubChem (CID 167648558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).