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-9-yl]-2-ethyl-3-methylbenzamide

C23H30N8O5 — CID 164845893

IUPACN-[(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-9-yl]-2-ethyl-3-methylbenzamide
SMILESCCc1c(C)cccc1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O
InChIInChI=1S/C23H30N8O5/c1-3-12-11(2)5-4-6-13(12)19(34)27-15-10-31-21(25)26-14(9-30-16(32)7-8-17(30)33)18-22(31,23(15,35)36)29-20(24)28-18/h4-6,14-15,18,35-36H,3,7-10H2,1-2H3,(H2,25,26)(H,27,34)(H3,24,28,29)/t14-,15?,18-,22-/m0/s1
InChIKeyDXAPHFAFUUOUBZ-JIFVMLOVSA-N
MW498.54 g/mol
LogP-2.52
Rot. Bonds5

About 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-9-yl]-2-ethyl-3-methylbenzamide

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-9-yl]-2-ethyl-3-methylbenzamide (PubChem CID 164845893) has the molecular formula C23H30N8O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 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-9-yl]-2-ethyl-3-methylbenzamide.

Molecular Properties

Compound NameN-[(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-9-yl]-2-ethyl-3-methylbenzamide
PubChem CID164845893
Molecular FormulaC23H30N8O5
Molecular Weight498.54 g/mol
Exact Mass498.23
IUPAC NameN-[(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-9-yl]-2-ethyl-3-methylbenzamide
SMILESCCc1c(C)cccc1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O
InChIInChI=1S/C23H30N8O5/c1-3-12-11(2)5-4-6-13(12)19(34)27-15-10-31-21(25)26-14(9-30-16(32)7-8-17(30)33)18-22(31,23(15,35)36)29-20(24)28-18/h4-6,14-15,18,35-36H,3,7-10H2,1-2H3,(H2,25,26)(H,27,34)(H3,24,28,29)/t14-,15?,18-,22-/m0/s1
InChIKeyDXAPHFAFUUOUBZ-JIFVMLOVSA-N
XLogP-2.52
TPSA198.97 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.54
LogP ≤ 5-2.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-ethyl-3-methylbenzamide
CID 146530684
N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 166717346
N-[(4S,10aR)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-3-ethylbenzamide
CID 130344221
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-9-yl]-7,7-dimethyl-6,8-dihydro-5H-naphthalene-1-carboxamide
CID 164845819
N-[(3aS,4S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2,2-dimethyl-1,3-benzodioxole-4-carboxamide
CID 153469505
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-9-yl]spiro[2H-1-benzofuran-3,1'-cyclopropane]-7-carboxamide
CID 164845950
N-[(3aS,4S,9S,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-9-yl]-9H-fluorene-1-carboxamide
CID 130335147
N-[(4S,9S)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-9H-fluorene-1-carboxamide
CID 130343783
N-[(3aS,4S,9S,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-9-yl]acetamide
CID 130335139
N-[(3aS,4S,9S,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-9-yl]-2,5-difluorobenzamide
CID 130335075
N-[(3aS,4S,9S,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-9-yl]-5-methylfuran-2-carboxamide
CID 130335162
N-[(3aS,4S,10aS)-2,6-diamino-4-[(2,5-dioxo-3-phenylimidazolidin-1-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-(2-methylphenyl)benzamide
CID 164845957

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-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-ethyl-3-methylbenzamide?
The IUPAC name of 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-9-yl]-2-ethyl-3-methylbenzamide (CID 164845893) is 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-9-yl]-2-ethyl-3-methylbenzamide.
What is the SMILES notation for 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-9-yl]-2-ethyl-3-methylbenzamide?
The canonical SMILES for 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-9-yl]-2-ethyl-3-methylbenzamide is CCc1c(C)cccc1C(=O)NC1CN2C(N)=N[C@@H](CN3C(=O)CCC3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O.
What is the InChIKey of 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-9-yl]-2-ethyl-3-methylbenzamide?
The InChIKey is DXAPHFAFUUOUBZ-JIFVMLOVSA-N. The full InChI is InChI=1S/C23H30N8O5/c1-3-12-11(2)5-4-6-13(12)19(34)27-15-10-31-21(25)26-14(9-30-16(32)7-8-17(30)33)18-22(31,23(15,35)36)29-20(24)28-18/h4-6,14-15,18,35-36H,3,7-10H2,1-2H3,(H2,25,26)(H,27,34)(H3,24,28,29)/t14-,15?,18-,22-/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-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-ethyl-3-methylbenzamide?
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-9-yl]-2-ethyl-3-methylbenzamide has a molecular weight of 498.54 g/mol, XLogP of -2.52, 5 rotatable bonds, 6 hydrogen bond donors, and 11 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-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl]-2-ethyl-3-methylbenzamide is sourced from PubChem (CID 164845893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).