5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide

C21H34N4O7 — CID 18465975

IUPAC5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide
SMILESCC(C)CC(N)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(N)=O)c1ccccc1
InChIInChI=1S/C21H34N4O7/c1-11(2)8-13(22)20(31)25-15(10-26)17(28)18(29)19(30)21(32)24-14(9-16(23)27)12-6-4-3-5-7-12/h3-7,11,13-15,17-19,26,28-30H,8-10,22H2,1-2H3,(H2,23,27)(H,24,32)(H,25,31)
InChIKeyPZHNGHCHYXDZSW-UHFFFAOYSA-N
MW454.52 g/mol
LogP-2.35
Rot. Bonds13

About 5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide

5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide (PubChem CID 18465975) has the molecular formula C21H34N4O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is 5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide.

Molecular Properties

Compound Name5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide
PubChem CID18465975
Molecular FormulaC21H34N4O7
Molecular Weight454.52 g/mol
Exact Mass454.24
IUPAC Name5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide
SMILESCC(C)CC(N)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(N)=O)c1ccccc1
InChIInChI=1S/C21H34N4O7/c1-11(2)8-13(22)20(31)25-15(10-26)17(28)18(29)19(30)21(32)24-14(9-16(23)27)12-6-4-3-5-7-12/h3-7,11,13-15,17-19,26,28-30H,8-10,22H2,1-2H3,(H2,23,27)(H,24,32)(H,25,31)
InChIKeyPZHNGHCHYXDZSW-UHFFFAOYSA-N
XLogP-2.35
TPSA208.23 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 5-2.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide 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
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-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 22955437
(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-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466027
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,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
2-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide
CID 107863311
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-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 10951950

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide?
The IUPAC name of 5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide (CID 18465975) is 5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide.
What is the SMILES notation for 5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide?
The canonical SMILES for 5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide is CC(C)CC(N)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(N)=O)c1ccccc1.
What is the InChIKey of 5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide?
The InChIKey is PZHNGHCHYXDZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O7/c1-11(2)8-13(22)20(31)25-15(10-26)17(28)18(29)19(30)21(32)24-14(9-16(23)27)12-6-4-3-5-7-12/h3-7,11,13-15,17-19,26,28-30H,8-10,22H2,1-2H3,(H2,23,27)(H,24,32)(H,25,31).
What are the key properties of 5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide?
5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide has a molecular weight of 454.52 g/mol, XLogP of -2.35, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide is sourced from PubChem (CID 18465975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).