[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

C21H30BrClN4O6 — CID 68501376

IUPAC[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESC=CC(Cl)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C
InChIInChI=1S/C21H30BrClN4O6/c1-6-12(23)17-13(7-14(33-17)27-8-11(22)18(28)26-21(27)31)32-20(30)16(10(4)5)25-19(29)15(24)9(2)3/h6,8-10,12-17H,1,7,24H2,2-5H3,(H,25,29)(H,26,28,31)/t12?,13-,14+,15-,16-,17+/m0/s1
InChIKeyWCJTWWZAISVWFO-HUESISHMSA-N
MW549.85 g/mol
LogP1.42
Rot. Bonds9

About [(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 68501376) has the molecular formula C21H30BrClN4O6 and a molecular weight of 549.85 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID68501376
Molecular FormulaC21H30BrClN4O6
Molecular Weight549.85 g/mol
Exact Mass548.10
IUPAC Name[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESC=CC(Cl)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C
InChIInChI=1S/C21H30BrClN4O6/c1-6-12(23)17-13(7-14(33-17)27-8-11(22)18(28)26-21(27)31)32-20(30)16(10(4)5)25-19(29)15(24)9(2)3/h6,8-10,12-17H,1,7,24H2,2-5H3,(H,25,29)(H,26,28,31)/t12?,13-,14+,15-,16-,17+/m0/s1
InChIKeyWCJTWWZAISVWFO-HUESISHMSA-N
XLogP1.42
TPSA145.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.85
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

5-bromo-1-[(2R,4S,5S)-5-(1-chloroprop-2-enyl)-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 68501120
1-[(2R,4S,5S)-4-azido-5-(1-chloroprop-2-enyl)oxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 90774749
5-bromo-1-[(2R,4S,5S)-5-(1-fluoroprop-2-enyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68507459
5-bromo-1-[(2R,4S,5S)-4-hydroxy-5-(1-iodoprop-2-enyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68504258
5-bromo-1-[(2R,4S,5S)-5-(1-bromoprop-2-enyl)-4-chlorooxolan-2-yl]pyrimidine-2,4-dione
CID 68501017
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropanoyloxymethyl)oxolan-3-yl] (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoate
CID 71732751
(2S)-2-amino-N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-methylbutanamide
CID 14456607
N-[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl]acetamide
CID 68503374
[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 162661640
[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate
CID 58021760
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate
CID 14775355
[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate
CID 86645134

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of [(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (CID 68501376) is [(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for [(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for [(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is C=CC(Cl)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C.
What is the InChIKey of [(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is WCJTWWZAISVWFO-HUESISHMSA-N. The full InChI is InChI=1S/C21H30BrClN4O6/c1-6-12(23)17-13(7-14(33-17)27-8-11(22)18(28)26-21(27)31)32-20(30)16(10(4)5)25-19(29)15(24)9(2)3/h6,8-10,12-17H,1,7,24H2,2-5H3,(H,25,29)(H,26,28,31)/t12?,13-,14+,15-,16-,17+/m0/s1.
What are the key properties of [(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
[(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 549.85 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(1-chloroprop-2-enyl)oxolan-3-yl] (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 68501376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).