3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid

C24H38N4O9 — CID 18466053

IUPAC3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid
SMILESCNCC(=O)NC(CC(C)C)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C24H38N4O9/c1-13(2)9-16(26-18(30)11-25-3)23(36)28-17(12-29)20(33)21(34)22(35)24(37)27-15(10-19(31)32)14-7-5-4-6-8-14/h4-8,13,15-17,20-22,25,29,33-35H,9-12H2,1-3H3,(H,26,30)(H,27,37)(H,28,36)(H,31,32)
InChIKeySWRHPSZNHMORRR-UHFFFAOYSA-N
MW526.59 g/mol
LogP-2.37
Rot. Bonds16

About 3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid

3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 18466053) has the molecular formula C24H38N4O9 and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid
PubChem CID18466053
Molecular FormulaC24H38N4O9
Molecular Weight526.59 g/mol
Exact Mass526.26
IUPAC Name3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid
SMILESCNCC(=O)NC(CC(C)C)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C24H38N4O9/c1-13(2)9-16(26-18(30)11-25-3)23(36)28-17(12-29)20(33)21(34)22(35)24(37)27-15(10-19(31)32)14-7-5-4-6-8-14/h4-8,13,15-17,20-22,25,29,33-35H,9-12H2,1-3H3,(H,26,30)(H,27,37)(H,28,36)(H,31,32)
InChIKeySWRHPSZNHMORRR-UHFFFAOYSA-N
XLogP-2.37
TPSA217.55 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 5-2.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 102303227
(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-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 22955437
2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18466057
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
(3S)-3-[[(2S,3R,4R,5S)-5-(4-aminobutanoylamino)-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 10971987
(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,6S)-2,6-diamino-7-methyl-5-oxooctanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 139840753
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid (CID 18466053) is 3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid is CNCC(=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-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid?
The InChIKey is SWRHPSZNHMORRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O9/c1-13(2)9-16(26-18(30)11-25-3)23(36)28-17(12-29)20(33)21(34)22(35)24(37)27-15(10-19(31)32)14-7-5-4-6-8-14/h4-8,13,15-17,20-22,25,29,33-35H,9-12H2,1-3H3,(H,26,30)(H,27,37)(H,28,36)(H,31,32).
What are the key properties of 3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid?
3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 526.59 g/mol, XLogP of -2.37, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 18466053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).