3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

C26H40N4O11 — CID 22955437

IUPAC3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
SMILESCOC(=O)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C26H40N4O11/c1-13(2)9-17(29-24(38)15(27)10-20(34)41-3)25(39)30-18(12-31)21(35)22(36)23(37)26(40)28-16(11-19(32)33)14-7-5-4-6-8-14/h4-8,13,15-18,21-23,31,35-37H,9-12,27H2,1-3H3,(H,28,40)(H,29,38)(H,30,39)(H,32,33)
InChIKeyZUWNQNGOLDESAV-UHFFFAOYSA-N
MW584.62 g/mol
LogP-2.70
Rot. Bonds17

About 3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22955437) has the molecular formula C26H40N4O11 and a molecular weight of 584.62 g/mol. Its IUPAC name is 3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
PubChem CID22955437
Molecular FormulaC26H40N4O11
Molecular Weight584.62 g/mol
Exact Mass584.27
IUPAC Name3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
SMILESCOC(=O)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C26H40N4O11/c1-13(2)9-17(29-24(38)15(27)10-20(34)41-3)25(39)30-18(12-31)21(35)22(36)23(37)26(40)28-16(11-19(32)33)14-7-5-4-6-8-14/h4-8,13,15-18,21-23,31,35-37H,9-12,27H2,1-3H3,(H,28,40)(H,29,38)(H,30,39)(H,32,33)
InChIKeyZUWNQNGOLDESAV-UHFFFAOYSA-N
XLogP-2.70
TPSA257.84 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 5-2.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S,3S,4R,5S)-5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11113216
(4S)-4-amino-5-[[(2S)-1-[[(2S,3R,4R,5S)-6-[[(1S)-2-carboxy-1-phenylethyl]amino]-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10929960
3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 102303227
3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466027
5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide
CID 18465975
2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18466057
3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid
CID 18466053
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11113716
3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466016
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 10951950
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S,6S)-2,6-diamino-7-methyl-5-oxooctanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 139840753
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pent-4-enoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11114485

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid (CID 22955437) is 3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is COC(=O)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZUWNQNGOLDESAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O11/c1-13(2)9-17(29-24(38)15(27)10-20(34)41-3)25(39)30-18(12-31)21(35)22(36)23(37)26(40)28-16(11-19(32)33)14-7-5-4-6-8-14/h4-8,13,15-18,21-23,31,35-37H,9-12,27H2,1-3H3,(H,28,40)(H,29,38)(H,30,39)(H,32,33).
What are the key properties of 3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid?
3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 584.62 g/mol, XLogP of -2.70, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22955437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).