(4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid

C19H33N3O6 — CID 10453547

IUPAC(4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid
SMILESCCCCC(=O)CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C19H33N3O6/c1-3-4-8-14(23)9-6-5-7-10-16(24)21-13(2)19(28)22-15(18(20)27)11-12-17(25)26/h13,15H,3-12H2,1-2H3,(H2,20,27)(H,21,24)(H,22,28)(H,25,26)/t13-,15+/m0/s1
InChIKeyZQZZXEVHDNGUSC-DZGCQCFKSA-N
MW399.49 g/mol
LogP1.04
Rot. Bonds16

About (4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid

(4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid (PubChem CID 10453547) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is (4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid
PubChem CID10453547
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Name(4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid
SMILESCCCCC(=O)CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C19H33N3O6/c1-3-4-8-14(23)9-6-5-7-10-16(24)21-13(2)19(28)22-15(18(20)27)11-12-17(25)26/h13,15H,3-12H2,1-2H3,(H2,20,27)(H,21,24)(H,22,28)(H,25,26)/t13-,15+/m0/s1
InChIKeyZQZZXEVHDNGUSC-DZGCQCFKSA-N
XLogP1.04
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 101061468
(4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 14210835
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide
CID 46865228
(4R)-5-amino-4-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 18647841
(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
CID 46865227
bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid
CID 157237897
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 177097617
4-[2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
CID 2755415
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-(tridecanoylamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10171146

Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid?
The IUPAC name of (4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid (CID 10453547) is (4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid.
What is the SMILES notation for (4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid?
The canonical SMILES for (4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid is CCCCC(=O)CCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid?
The InChIKey is ZQZZXEVHDNGUSC-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H33N3O6/c1-3-4-8-14(23)9-6-5-7-10-16(24)21-13(2)19(28)22-15(18(20)27)11-12-17(25)26/h13,15H,3-12H2,1-2H3,(H2,20,27)(H,21,24)(H,22,28)(H,25,26)/t13-,15+/m0/s1.
What are the key properties of (4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid?
(4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid has a molecular weight of 399.49 g/mol, XLogP of 1.04, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 10453547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).