(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide

C20H40N4O4 — CID 88814635

IUPAC(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide
SMILESCCCCCNC(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)[C@@H](C)O
InChIInChI=1S/C20H40N4O4/c1-7-8-9-10-22-17(14(6)25)20(28)24-16(13(4)5)19(27)23-15(18(21)26)11-12(2)3/h12-17,22,25H,7-11H2,1-6H3,(H2,21,26)(H,23,27)(H,24,28)/t14-,15+,16+,17?/m1/s1
InChIKeyZLKZQACPCVMMTQ-WTYVYLTKSA-N
MW400.56 g/mol
LogP0.67
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide (PubChem CID 88814635) has the molecular formula C20H40N4O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide
PubChem CID88814635
Molecular FormulaC20H40N4O4
Molecular Weight400.56 g/mol
Exact Mass400.30
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide
SMILESCCCCCNC(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)[C@@H](C)O
InChIInChI=1S/C20H40N4O4/c1-7-8-9-10-22-17(14(6)25)20(28)24-16(13(4)5)19(27)23-15(18(21)26)11-12(2)3/h12-17,22,25H,7-11H2,1-6H3,(H2,21,26)(H,23,27)(H,24,28)/t14-,15+,16+,17?/m1/s1
InChIKeyZLKZQACPCVMMTQ-WTYVYLTKSA-N
XLogP0.67
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(pentylamino)butanamide
CID 103914102
(2S)-3-methyl-2-(tetradecylamino)butanamide
CID 54544525
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 10100616
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
(2S)-2-(docosylamino)-4-methylpentanoic acid
CID 102091088
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-2-(propylamino)butanamide
CID 134350217
2-[[2-[[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 162961108
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 10187327
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18298685
(2R)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpentanamide
CID 10461912
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide
CID 58057427
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 134738209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide (CID 88814635) is (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide is CCCCCNC(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)[C@@H](C)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide?
The InChIKey is ZLKZQACPCVMMTQ-WTYVYLTKSA-N. The full InChI is InChI=1S/C20H40N4O4/c1-7-8-9-10-22-17(14(6)25)20(28)24-16(13(4)5)19(27)23-15(18(21)26)11-12(2)3/h12-17,22,25H,7-11H2,1-6H3,(H2,21,26)(H,23,27)(H,24,28)/t14-,15+,16+,17?/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 400.56 g/mol, XLogP of 0.67, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(pentylamino)butanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 88814635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).