(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C20H29N5O8 — CID 138617837

IUPAC(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C20H29N5O8/c1-11(18(30)23-12(2)19(31)24-13(20(32)33)10-14(21)26)22-15(27)6-4-3-5-9-25-16(28)7-8-17(25)29/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,21,26)(H,22,27)(H,23,30)(H,24,31)(H,32,33)/t11-,12-,13-/m0/s1
InChIKeyOXBRKUZUVYEFFY-AVGNSLFASA-N
MW467.48 g/mol
LogP-2.07
Rot. Bonds14

About (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 138617837) has the molecular formula C20H29N5O8 and a molecular weight of 467.48 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID138617837
Molecular FormulaC20H29N5O8
Molecular Weight467.48 g/mol
Exact Mass467.20
IUPAC Name(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C20H29N5O8/c1-11(18(30)23-12(2)19(31)24-13(20(32)33)10-14(21)26)22-15(27)6-4-3-5-9-25-16(28)7-8-17(25)29/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,21,26)(H,22,27)(H,23,30)(H,24,31)(H,32,33)/t11-,12-,13-/m0/s1
InChIKeyOXBRKUZUVYEFFY-AVGNSLFASA-N
XLogP-2.07
TPSA205.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 138617837) is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is OXBRKUZUVYEFFY-AVGNSLFASA-N. The full InChI is InChI=1S/C20H29N5O8/c1-11(18(30)23-12(2)19(31)24-13(20(32)33)10-14(21)26)22-15(27)6-4-3-5-9-25-16(28)7-8-17(25)29/h7-8,11-13H,3-6,9-10H2,1-2H3,(H2,21,26)(H,22,27)(H,23,30)(H,24,31)(H,32,33)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 467.48 g/mol, XLogP of -2.07, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 138617837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).