N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide

C27H29F3N8O5+2 — CID 164845940

IUPACN-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide
SMILESNC1=[NH+][C@H]2[C@H](CN3C(=O)CC(c4ccccc4)C3=O)NC(N)=[N+]3CC(NC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1
InChIInChI=1S/C27H27F3N8O5/c28-27(29,30)15-8-4-7-14(9-15)21(40)34-18-12-38-24(32)33-17(20-25(38,26(18,42)43)36-23(31)35-20)11-37-19(39)10-16(22(37)41)13-5-2-1-3-6-13/h1-9,16-18,20,42-43H,10-12H2,(H6,31,32,33,34,35,36,40)/p+2/t16?,17-,18?,20-,25-/m0/s1
InChIKeyZFOWQBOKFHQUBF-NDCZASINSA-P
MW602.57 g/mol
LogP-3.60
Rot. Bonds5

About N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide

N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide (PubChem CID 164845940) has the molecular formula C27H29F3N8O5+2 and a molecular weight of 602.57 g/mol. Its IUPAC name is N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide
PubChem CID164845940
Molecular FormulaC27H29F3N8O5+2
Molecular Weight602.57 g/mol
Exact Mass602.22
IUPAC NameN-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide
SMILESNC1=[NH+][C@H]2[C@H](CN3C(=O)CC(c4ccccc4)C3=O)NC(N)=[N+]3CC(NC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1
InChIInChI=1S/C27H27F3N8O5/c28-27(29,30)15-8-4-7-14(9-15)21(40)34-18-12-38-24(32)33-17(20-25(38,26(18,42)43)36-23(31)35-20)11-37-19(39)10-16(22(37)41)13-5-2-1-3-6-13/h1-9,16-18,20,42-43H,10-12H2,(H6,31,32,33,34,35,36,40)/p+2/t16?,17-,18?,20-,25-/m0/s1
InChIKeyZFOWQBOKFHQUBF-NDCZASINSA-P
XLogP-3.60
TPSA200.02 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 5-3.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,5-bis(trifluoromethyl)benzamide
CID 153469495
N-[(9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,2-dimethyl-1,3-dihydroindene-4-carboxamide
CID 163508134
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3,3-dimethyl-2H-1-benzofuran-7-carboxamide
CID 147424678
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide;heptaheptaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75-octatriacontayne
CID 167535326
N-[(3aS,4S,10aS)-2,6-diamino-4-[[(2-fluorobenzoyl)amino]methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-4,4-dimethyl-2,3-dihydrochromene-8-carboxamide
CID 162693985
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-9-yl]-3,3-dimethyl-1,2-dihydroindene-4-carboxamide
CID 153469412
N-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-3-(trifluoromethyl)benzamide
CID 54233560
N-[(4R)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(trifluoromethyl)benzamide
CID 2010336
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-3-ium-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
CID 153469541
N-[(5Z)-5-(aminomethylidene)-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-3-(trifluoromethyl)benzamide
CID 177012907
N-(3-amino-2,2-dimethylcyclobutyl)-3-(trifluoromethyl)benzamide
CID 114632488
N-[(4R)-2-oxoazepan-4-yl]-3-(trifluoromethyl)benzamide
CID 18648125

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide (CID 164845940) is N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide is NC1=[NH+][C@H]2[C@H](CN3C(=O)CC(c4ccccc4)C3=O)NC(N)=[N+]3CC(NC(=O)c4cccc(C(F)(F)F)c4)C(O)(O)[C@]23N1.
What is the InChIKey of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZFOWQBOKFHQUBF-NDCZASINSA-P. The full InChI is InChI=1S/C27H27F3N8O5/c28-27(29,30)15-8-4-7-14(9-15)21(40)34-18-12-38-24(32)33-17(20-25(38,26(18,42)43)36-23(31)35-20)11-37-19(39)10-16(22(37)41)13-5-2-1-3-6-13/h1-9,16-18,20,42-43H,10-12H2,(H6,31,32,33,34,35,36,40)/p+2/t16?,17-,18?,20-,25-/m0/s1.
What are the key properties of N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide?
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 602.57 g/mol, XLogP of -3.60, 5 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylpyrrolidin-1-yl)methyl]-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-9-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 164845940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).