methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate

C19H25BrN2O5 — CID 67991469

IUPACmethyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CCCC(=O)NCC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C19H25BrN2O5/c1-12(2)18(19(26)27-3)22-17(25)6-4-5-16(24)21-11-15(23)13-7-9-14(20)10-8-13/h7-10,12,18H,4-6,11H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyWJNXVVVZPLRJCJ-SFHVURJKSA-N
MW441.32 g/mol
LogP2.23
Rot. Bonds10

About methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate (PubChem CID 67991469) has the molecular formula C19H25BrN2O5 and a molecular weight of 441.32 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate
PubChem CID67991469
Molecular FormulaC19H25BrN2O5
Molecular Weight441.32 g/mol
Exact Mass440.09
IUPAC Namemethyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CCCC(=O)NCC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C19H25BrN2O5/c1-12(2)18(19(26)27-3)22-17(25)6-4-5-16(24)21-11-15(23)13-7-9-14(20)10-8-13/h7-10,12,18H,4-6,11H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyWJNXVVVZPLRJCJ-SFHVURJKSA-N
XLogP2.23
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate
CID 66620286
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
5-(4-bromophenyl)-N-(1-hydroxypropan-2-yl)-5-oxopentanamide
CID 110428172
5-(4-bromophenyl)-N-butan-2-yl-5-oxopentanamide
CID 110406862
2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide
CID 78773233
methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
CID 43404120
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
2-(4-bromophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide
CID 108798758

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate (CID 67991469) is methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)CCCC(=O)NCC(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate?
The InChIKey is WJNXVVVZPLRJCJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25BrN2O5/c1-12(2)18(19(26)27-3)22-17(25)6-4-5-16(24)21-11-15(23)13-7-9-14(20)10-8-13/h7-10,12,18H,4-6,11H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate has a molecular weight of 441.32 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67991469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).