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

C49H62N4O16 — CID 91245705

IUPAC5-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
SMILESCOc1ccc(C)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COC(=O)c1ccccc1)C(C)C.COc1ccc(C)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COC(C)=O)C(C)C
InChIInChI=1S/C27H32N2O8.C22H30N2O8/c1-16(2)25(29-23(31)13-19-12-17(3)10-11-22(19)36-4)26(34)28-20(14-24(32)33)21(30)15-37-27(35)18-8-6-5-7-9-18;1-12(2)21(24-19(27)9-15-8-13(3)6-7-18(15)31-5)22(30)23-16(10-20(28)29)17(26)11-32-14(4)25/h5-12,16,20,25H,13-15H2,1-4H3,(H,28,34)(H,29,31)(H,32,33);6-8,12,16,21H,9-11H2,1-5H3,(H,23,30)(H,24,27)(H,28,29)/t20?,25-;16?,21-/m00/s1
InChIKeyJJJCEBBUNLJWKZ-CCDKSXDGSA-N
MW963.05 g/mol
LogP2.85
Rot. Bonds25

About 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

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 (PubChem CID 91245705) has the molecular formula C49H62N4O16 and a molecular weight of 963.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID91245705
Molecular FormulaC49H62N4O16
Molecular Weight963.05 g/mol
Exact Mass962.42
IUPAC Name5-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
SMILESCOc1ccc(C)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COC(=O)c1ccccc1)C(C)C.COc1ccc(C)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COC(C)=O)C(C)C
InChIInChI=1S/C27H32N2O8.C22H30N2O8/c1-16(2)25(29-23(31)13-19-12-17(3)10-11-22(19)36-4)26(34)28-20(14-24(32)33)21(30)15-37-27(35)18-8-6-5-7-9-18;1-12(2)21(24-19(27)9-15-8-13(3)6-7-18(15)31-5)22(30)23-16(10-20(28)29)17(26)11-32-14(4)25/h5-12,16,20,25H,13-15H2,1-4H3,(H,28,34)(H,29,31)(H,32,33);6-8,12,16,21H,9-11H2,1-5H3,(H,23,30)(H,24,27)(H,28,29)/t20?,25-;16?,21-/m00/s1
InChIKeyJJJCEBBUNLJWKZ-CCDKSXDGSA-N
XLogP2.85
TPSA296.20 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.05
LogP ≤ 52.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 58616922
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
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-isoquinolin-1-yloxy-4-oxopentanoic acid
CID 10209853
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
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
3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(3-methylbutanoylamino)-4-oxopentanoic acid
CID 10208149
3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid
CID 142122499
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-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid
CID 142122458

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COC(=O)c1ccccc1)C(C)C.COc1ccc(C)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COC(C)=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is JJJCEBBUNLJWKZ-CCDKSXDGSA-N. The full InChI is InChI=1S/C27H32N2O8.C22H30N2O8/c1-16(2)25(29-23(31)13-19-12-17(3)10-11-22(19)36-4)26(34)28-20(14-24(32)33)21(30)15-37-27(35)18-8-6-5-7-9-18;1-12(2)21(24-19(27)9-15-8-13(3)6-7-18(15)31-5)22(30)23-16(10-20(28)29)17(26)11-32-14(4)25/h5-12,16,20,25H,13-15H2,1-4H3,(H,28,34)(H,29,31)(H,32,33);6-8,12,16,21H,9-11H2,1-5H3,(H,23,30)(H,24,27)(H,28,29)/t20?,25-;16?,21-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 963.05 g/mol, XLogP of 2.85, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91245705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).