2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide

C21H39N5O6 — CID 118618423

IUPAC2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESCC(C)CC(C=O)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(C)N)C(C)O)C(C)C
InChIInChI=1S/C21H39N5O6/c1-10(2)8-15(9-27)24-19(30)13(6)23-20(31)16(11(3)4)25-21(32)17(14(7)28)26-18(29)12(5)22/h9-17,28H,8,22H2,1-7H3,(H,23,31)(H,24,30)(H,25,32)(H,26,29)
InChIKeyAMWHFUJMWOFEHS-UHFFFAOYSA-N
MW457.57 g/mol
LogP-1.43
Rot. Bonds13

About 2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide

2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide (PubChem CID 118618423) has the molecular formula C21H39N5O6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide
PubChem CID118618423
Molecular FormulaC21H39N5O6
Molecular Weight457.57 g/mol
Exact Mass457.29
IUPAC Name2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESCC(C)CC(C=O)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(C)N)C(C)O)C(C)C
InChIInChI=1S/C21H39N5O6/c1-10(2)8-15(9-27)24-19(30)13(6)23-20(31)16(11(3)4)25-21(32)17(14(7)28)26-18(29)12(5)22/h9-17,28H,8,22H2,1-7H3,(H,23,31)(H,24,30)(H,25,32)(H,26,29)
InChIKeyAMWHFUJMWOFEHS-UHFFFAOYSA-N
XLogP-1.43
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 154573898
2-amino-N-(4-methyl-1-oxopentan-2-yl)propanamide
CID 22169553
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18238948
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18239309
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10234629
(2S,3R)-2-amino-3-hydroxy-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide
CID 173121896
2-[(2-aminoacetyl)amino]-N-(4-methyl-1-oxopentan-2-yl)propanamide
CID 143591672
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18300748
(2R)-2-amino-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide
CID 175421037
(2S)-2-amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
CID 173062226
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18301950
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18239139

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of 2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide (CID 118618423) is 2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide is CC(C)CC(C=O)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(C)N)C(C)O)C(C)C.
What is the InChIKey of 2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is AMWHFUJMWOFEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O6/c1-10(2)8-15(9-27)24-19(30)13(6)23-20(31)16(11(3)4)25-21(32)17(14(7)28)26-18(29)12(5)22/h9-17,28H,8,22H2,1-7H3,(H,23,31)(H,24,30)(H,25,32)(H,26,29).
What are the key properties of 2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide?
2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 457.57 g/mol, XLogP of -1.43, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-methyl-N-[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 118618423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).