[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate

C20H26N4O7 — CID 165408652

IUPAC[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)C(=O)OCC1=C(OC(=O)[C@@H](N)C(C)C)C(O)[C@](C#N)(n2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C20H26N4O7/c1-10(2)14(22)18(28)31-15-12(8-30-17(27)11(3)4)7-20(9-21,16(15)26)24-6-5-13(25)23-19(24)29/h5-6,10-11,14,16,26H,7-8,22H2,1-4H3,(H,23,25,29)/t14-,16?,20-/m0/s1
InChIKeyBVANMJMDLSHTJI-VXCCZKMHSA-N
MW434.45 g/mol
LogP-0.50
Rot. Bonds7

About [(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate

[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 165408652) has the molecular formula C20H26N4O7 and a molecular weight of 434.45 g/mol. Its IUPAC name is [(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID165408652
Molecular FormulaC20H26N4O7
Molecular Weight434.45 g/mol
Exact Mass434.18
IUPAC Name[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)C(=O)OCC1=C(OC(=O)[C@@H](N)C(C)C)C(O)[C@](C#N)(n2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C20H26N4O7/c1-10(2)14(22)18(28)31-15-12(8-30-17(27)11(3)4)7-20(9-21,16(15)26)24-6-5-13(25)23-19(24)29/h5-6,10-11,14,16,26H,7-8,22H2,1-4H3,(H,23,25,29)/t14-,16?,20-/m0/s1
InChIKeyBVANMJMDLSHTJI-VXCCZKMHSA-N
XLogP-0.50
TPSA177.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

(4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid
CID 165408755
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(2-methylpropanoyloxymethyl)thiolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408907
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165
(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile
CID 70907690
[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408671
(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674775
2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 123994788
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]-2-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 138722029
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-4-hydroxy-2-(1-hydroxyethyl)oxolan-3-yl] dihydrogen phosphate
CID 150802037
[(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 165408650
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408692
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-amino-3-methylbutanoate
CID 165408791

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate (CID 165408652) is [(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate is CC(C)C(=O)OCC1=C(OC(=O)[C@@H](N)C(C)C)C(O)[C@](C#N)(n2ccc(=O)[nH]c2=O)C1.
What is the InChIKey of [(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is BVANMJMDLSHTJI-VXCCZKMHSA-N. The full InChI is InChI=1S/C20H26N4O7/c1-10(2)14(22)18(28)31-15-12(8-30-17(27)11(3)4)7-20(9-21,16(15)26)24-6-5-13(25)23-19(24)29/h5-6,10-11,14,16,26H,7-8,22H2,1-4H3,(H,23,25,29)/t14-,16?,20-/m0/s1.
What are the key properties of [(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate?
[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 434.45 g/mol, XLogP of -0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 165408652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).