5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C29H36N2O8 — CID 58616922

IUPAC5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCOc1ccc(C)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COC(=O)c1c(C)cccc1C)C(C)C
InChIInChI=1S/C29H36N2O8/c1-16(2)27(31-24(33)13-20-12-17(3)10-11-23(20)38-6)28(36)30-21(14-25(34)35)22(32)15-39-29(37)26-18(4)8-7-9-19(26)5/h7-12,16,21,27H,13-15H2,1-6H3,(H,30,36)(H,31,33)(H,34,35)/t21?,27-/m0/s1
InChIKeyFLRPZBOJDBSMHQ-YQAGWJQESA-N
MW540.61 g/mol
LogP2.69
Rot. Bonds13

About 5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 58616922) has the molecular formula C29H36N2O8 and a molecular weight of 540.61 g/mol. Its IUPAC name is 5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
PubChem CID58616922
Molecular FormulaC29H36N2O8
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC Name5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCOc1ccc(C)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COC(=O)c1c(C)cccc1C)C(C)C
InChIInChI=1S/C29H36N2O8/c1-16(2)27(31-24(33)13-20-12-17(3)10-11-23(20)38-6)28(36)30-21(14-25(34)35)22(32)15-39-29(37)26-18(4)8-7-9-19(26)5/h7-12,16,21,27H,13-15H2,1-6H3,(H,30,36)(H,31,33)(H,34,35)/t21?,27-/m0/s1
InChIKeyFLRPZBOJDBSMHQ-YQAGWJQESA-N
XLogP2.69
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-acetyloxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid;5-benzoyloxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 91245705
5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid
CID 76839521
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid
CID 10280030
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid
CID 142122469
(3S)-3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-methylpropylsulfanyl)-4-oxopentanoic acid
CID 10074552
5-benzylsulfanyl-3-[[2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651128
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid
CID 142122477
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3,5-ditert-butylphenoxy)-4-oxopentanoic acid
CID 10304599
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid
CID 10209853
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid
CID 10208149
5-benzylsulfanyl-3-[[2-[[2-(5-hydroxy-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651129
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid
CID 142122499

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 58616922) is 5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is COc1ccc(C)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COC(=O)c1c(C)cccc1C)C(C)C.
What is the InChIKey of 5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The InChIKey is FLRPZBOJDBSMHQ-YQAGWJQESA-N. The full InChI is InChI=1S/C29H36N2O8/c1-16(2)27(31-24(33)13-20-12-17(3)10-11-23(20)38-6)28(36)30-21(14-25(34)35)22(32)15-39-29(37)26-18(4)8-7-9-19(26)5/h7-12,16,21,27H,13-15H2,1-6H3,(H,30,36)(H,31,33)(H,34,35)/t21?,27-/m0/s1.
What are the key properties of 5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 540.61 g/mol, XLogP of 2.69, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 58616922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).