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]-3-methoxy-5-(trifluoromethyl)benzamide

C22H27F3N8O6+2 — CID 153469545

IUPACN-[(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]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N8O6/c1-39-11-5-9(4-10(6-11)22(23,24)25)17(36)29-13-8-33-19(27)28-12(7-32-14(34)2-3-15(32)35)16-20(33,21(13,37)38)31-18(26)30-16/h4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H6,26,27,28,29,30,31,36)/p+2/t12-,13?,16-,20-/m0/s1
InChIKeyNMMJTOIAPKKIBU-GHVISQNWSA-P
MW556.50 g/mol
LogP-4.98
Rot. Bonds5

About 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]-3-methoxy-5-(trifluoromethyl)benzamide

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]-3-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 153469545) has the molecular formula C22H27F3N8O6+2 and a molecular weight of 556.50 g/mol. Its IUPAC name is 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]-3-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(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]-3-methoxy-5-(trifluoromethyl)benzamide
PubChem CID153469545
Molecular FormulaC22H27F3N8O6+2
Molecular Weight556.50 g/mol
Exact Mass556.20
IUPAC NameN-[(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]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N8O6/c1-39-11-5-9(4-10(6-11)22(23,24)25)17(36)29-13-8-33-19(27)28-12(7-32-14(34)2-3-15(32)35)16-20(33,21(13,37)38)31-18(26)30-16/h4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H6,26,27,28,29,30,31,36)/p+2/t12-,13?,16-,20-/m0/s1
InChIKeyNMMJTOIAPKKIBU-GHVISQNWSA-P
XLogP-4.98
TPSA209.25 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 5-4.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 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]-3-methoxy-5-(trifluoromethyl)benzamide?
The IUPAC name of 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]-3-methoxy-5-(trifluoromethyl)benzamide (CID 153469545) is 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]-3-methoxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 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]-3-methoxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for 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]-3-methoxy-5-(trifluoromethyl)benzamide is COc1cc(C(=O)NC2C[N+]3=C(N)N[C@@H](CN4C(=O)CCC4=O)[C@@H]4[NH+]=C(N)N[C@@]43C2(O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 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]-3-methoxy-5-(trifluoromethyl)benzamide?
The InChIKey is NMMJTOIAPKKIBU-GHVISQNWSA-P. The full InChI is InChI=1S/C22H25F3N8O6/c1-39-11-5-9(4-10(6-11)22(23,24)25)17(36)29-13-8-33-19(27)28-12(7-32-14(34)2-3-15(32)35)16-20(33,21(13,37)38)31-18(26)30-16/h4-6,12-13,16,37-38H,2-3,7-8H2,1H3,(H6,26,27,28,29,30,31,36)/p+2/t12-,13?,16-,20-/m0/s1.
What are the key properties of 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]-3-methoxy-5-(trifluoromethyl)benzamide?
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]-3-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 556.50 g/mol, XLogP of -4.98, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 153469545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).