(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid

C26H42N4O11 — CID 118197203

IUPAC(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C26H42N4O11/c1-18(2)24(25(35)28-19(3)26(36)37)29-21(32)7-10-38-12-14-40-16-17-41-15-13-39-11-8-27-20(31)6-9-30-22(33)4-5-23(30)34/h4-5,18-19,24H,6-17H2,1-3H3,(H,27,31)(H,28,35)(H,29,32)(H,36,37)/t19-,24-/m0/s1
InChIKeyJQKQDAYKTXEJOZ-CYFREDJKSA-N
MW586.64 g/mol
LogP-1.40
Rot. Bonds23

About (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 118197203) has the molecular formula C26H42N4O11 and a molecular weight of 586.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID118197203
Molecular FormulaC26H42N4O11
Molecular Weight586.64 g/mol
Exact Mass586.29
IUPAC Name(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C26H42N4O11/c1-18(2)24(25(35)28-19(3)26(36)37)29-21(32)7-10-38-12-14-40-16-17-41-15-13-39-11-8-27-20(31)6-9-30-22(33)4-5-23(30)34/h4-5,18-19,24H,6-17H2,1-3H3,(H,27,31)(H,28,35)(H,29,32)(H,36,37)/t19-,24-/m0/s1
InChIKeyJQKQDAYKTXEJOZ-CYFREDJKSA-N
XLogP-1.40
TPSA198.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid (CID 118197203) is (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is JQKQDAYKTXEJOZ-CYFREDJKSA-N. The full InChI is InChI=1S/C26H42N4O11/c1-18(2)24(25(35)28-19(3)26(36)37)29-21(32)7-10-38-12-14-40-16-17-41-15-13-39-11-8-27-20(31)6-9-30-22(33)4-5-23(30)34/h4-5,18-19,24H,6-17H2,1-3H3,(H,27,31)(H,28,35)(H,29,32)(H,36,37)/t19-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 586.64 g/mol, XLogP of -1.40, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 118197203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).