[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate

C22H25N5O6 — CID 40795310

IUPAC[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H25N5O6/c1-13(28)15-7-5-8-16(11-15)24-20(30)14(2)33-17(29)9-6-10-27-12-23-19-18(27)21(31)26(4)22(32)25(19)3/h5,7-8,11-12,14H,6,9-10H2,1-4H3,(H,24,30)/t14-/m1/s1
InChIKeyYFGNHHIDLAKQSA-CQSZACIVSA-N
MW455.47 g/mol
LogP0.99
Rot. Bonds8

About [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate (PubChem CID 40795310) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate.

Molecular Properties

Compound Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
PubChem CID40795310
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H25N5O6/c1-13(28)15-7-5-8-16(11-15)24-20(30)14(2)33-17(29)9-6-10-27-12-23-19-18(27)21(31)26(4)22(32)25(19)3/h5,7-8,11-12,14H,6,9-10H2,1-4H3,(H,24,30)/t14-/m1/s1
InChIKeyYFGNHHIDLAKQSA-CQSZACIVSA-N
XLogP0.99
TPSA134.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate with MolForge

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7994832
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648698
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648789
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525702
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 25339691
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 25339694
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648826
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390284
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147708
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate?
The IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate (CID 40795310) is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate.
What is the SMILES notation for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate?
The canonical SMILES for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate is CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate?
The InChIKey is YFGNHHIDLAKQSA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-13(28)15-7-5-8-16(11-15)24-20(30)14(2)33-17(29)9-6-10-27-12-23-19-18(27)21(31)26(4)22(32)25(19)3/h5,7-8,11-12,14H,6,9-10H2,1-4H3,(H,24,30)/t14-/m1/s1.
What are the key properties of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate?
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate has a molecular weight of 455.47 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate is sourced from PubChem (CID 40795310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).