N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide

C22H28N4O4 — CID 166341501

IUPACN-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide
SMILESCC(C)C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1Cc2[nH]c(=O)[nH]c(=O)c2C1
InChIInChI=1S/C22H28N4O4/c1-14(2)11-17(23-19(27)10-6-9-15-7-4-3-5-8-15)21(29)26-12-16-18(13-26)24-22(30)25-20(16)28/h3-5,7-8,14,17H,6,9-13H2,1-2H3,(H,23,27)(H2,24,25,28,30)/t17-/m0/s1
InChIKeyYVSISKAZIOTKFG-KRWDZBQOSA-N
MW412.49 g/mol
LogP1.46
Rot. Bonds8

About N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide

N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide (PubChem CID 166341501) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide
PubChem CID166341501
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide
SMILESCC(C)C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1Cc2[nH]c(=O)[nH]c(=O)c2C1
InChIInChI=1S/C22H28N4O4/c1-14(2)11-17(23-19(27)10-6-9-15-7-4-3-5-8-15)21(29)26-12-16-18(13-26)24-22(30)25-20(16)28/h3-5,7-8,14,17H,6,9-13H2,1-2H3,(H,23,27)(H2,24,25,28,30)/t17-/m0/s1
InChIKeyYVSISKAZIOTKFG-KRWDZBQOSA-N
XLogP1.46
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide with MolForge

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Related Compounds

N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
(2S)-N,4-dimethyl-2-(4-phenylbutanoylamino)pentanamide
CID 71457400
N-(2,6-dimethyl-3-oxoheptan-4-yl)-4-phenylbutanamide
CID 169190270
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
5-(4-methylphenyl)-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)pentanamide
CID 60611406
1-(2-hydroxyethyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1-(2-phenylethyl)urea
CID 22722862
(2S)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]-4-methyl-2-(4-phenylbutanoylamino)pentanamide
CID 56629694
N-[3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 91417454
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenoxyacetamide
CID 110351364
3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]propanamide
CID 110351376

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide?
The IUPAC name of N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide (CID 166341501) is N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide?
The canonical SMILES for N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide is CC(C)C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1Cc2[nH]c(=O)[nH]c(=O)c2C1.
What is the InChIKey of N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide?
The InChIKey is YVSISKAZIOTKFG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-14(2)11-17(23-19(27)10-6-9-15-7-4-3-5-8-15)21(29)26-12-16-18(13-26)24-22(30)25-20(16)28/h3-5,7-8,14,17H,6,9-13H2,1-2H3,(H,23,27)(H2,24,25,28,30)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide?
N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide has a molecular weight of 412.49 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 166341501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).