N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide

C25H26F3N7O7 — CID 100941473

IUPACN-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NN4C(=O)C[C@H](NC(=O)C(F)(F)F)C4=O)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C25H26F3N7O7/c1-3-9-33-20-18(22(39)34(10-4-2)24(33)41)30-19(31-20)13-5-7-14(8-6-13)42-12-16(36)32-35-17(37)11-15(21(35)38)29-23(40)25(26,27)28/h5-8,15H,3-4,9-12H2,1-2H3,(H,29,40)(H,30,31)(H,32,36)/t15-/m0/s1
InChIKeyTZDXDLJSKKDDFI-HNNXBMFYSA-N
MW593.52 g/mol
LogP0.59
Rot. Bonds10

About N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide

N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 100941473) has the molecular formula C25H26F3N7O7 and a molecular weight of 593.52 g/mol. Its IUPAC name is N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID100941473
Molecular FormulaC25H26F3N7O7
Molecular Weight593.52 g/mol
Exact Mass593.18
IUPAC NameN-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NN4C(=O)C[C@H](NC(=O)C(F)(F)F)C4=O)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C25H26F3N7O7/c1-3-9-33-20-18(22(39)34(10-4-2)24(33)41)30-19(31-20)13-5-7-14(8-6-13)42-12-16(36)32-35-17(37)11-15(21(35)38)29-23(40)25(26,27)28/h5-8,15H,3-4,9-12H2,1-2H3,(H,29,40)(H,30,31)(H,32,36)/t15-/m0/s1
InChIKeyTZDXDLJSKKDDFI-HNNXBMFYSA-N
XLogP0.59
TPSA177.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.52
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide (CID 100941473) is N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NN4C(=O)C[C@H](NC(=O)C(F)(F)F)C4=O)cc3)nc2n(CCC)c1=O.
What is the InChIKey of N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is TZDXDLJSKKDDFI-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F3N7O7/c1-3-9-33-20-18(22(39)34(10-4-2)24(33)41)30-19(31-20)13-5-7-14(8-6-13)42-12-16(36)32-35-17(37)11-15(21(35)38)29-23(40)25(26,27)28/h5-8,15H,3-4,9-12H2,1-2H3,(H,29,40)(H,30,31)(H,32,36)/t15-/m0/s1.
What are the key properties of N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 593.52 g/mol, XLogP of 0.59, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 100941473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).