(2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid

C20H23N3O8 — CID 158862013

IUPAC(2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)CC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C20H23N3O8/c24-13(3-1-11-22-16(26)7-8-17(22)27)5-6-14(20(30)31)21-15(25)4-2-12-23-18(28)9-10-19(23)29/h7-10,14H,1-6,11-12H2,(H,21,25)(H,30,31)/t14-/m0/s1
InChIKeyJATSPLKFCYZBSS-AWEZNQCLSA-N
MW433.42 g/mol
LogP-0.68
Rot. Bonds13

About (2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid

(2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid (PubChem CID 158862013) has the molecular formula C20H23N3O8 and a molecular weight of 433.42 g/mol. Its IUPAC name is (2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid.

Molecular Properties

Compound Name(2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid
PubChem CID158862013
Molecular FormulaC20H23N3O8
Molecular Weight433.42 g/mol
Exact Mass433.15
IUPAC Name(2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)CC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C20H23N3O8/c24-13(3-1-11-22-16(26)7-8-17(22)27)5-6-14(20(30)31)21-15(25)4-2-12-23-18(28)9-10-19(23)29/h7-10,14H,1-6,11-12H2,(H,21,25)(H,30,31)/t14-/m0/s1
InChIKeyJATSPLKFCYZBSS-AWEZNQCLSA-N
XLogP-0.68
TPSA158.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

10-(2,5-Dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid
CID 165070516
6-Amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
CID 18671256
(2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 20677112
(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
CID 54164190
2-[Bis(carboxymethyl)amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 57702418
2-[Bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57880174
6-(2,5-Dioxopyrrol-1-yl)-2-(methanidylamino)-5-oxohexanoic acid;vanadium
CID 57884642
13-(2,5-Dioxopyrrol-1-yl)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-8-oxotridecanoic acid
CID 58107686
2-[Bis(carboxymethyl)amino]-6-[3-(2,5-dioxopyrrol-1-yl)propylamino]hexanoic acid
CID 67194777
2,6-Bis[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
CID 70803956
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxohexanoic acid
CID 132202157
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 132202158

Frequently Asked Questions

What is the IUPAC name of (2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid?
The IUPAC name of (2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid (CID 158862013) is (2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid.
What is the SMILES notation for (2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid?
The canonical SMILES for (2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid is O=C(CCCN1C(=O)C=CC1=O)CC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid?
The InChIKey is JATSPLKFCYZBSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N3O8/c24-13(3-1-11-22-16(26)7-8-17(22)27)5-6-14(20(30)31)21-15(25)4-2-12-23-18(28)9-10-19(23)29/h7-10,14H,1-6,11-12H2,(H,21,25)(H,30,31)/t14-/m0/s1.
What are the key properties of (2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid?
(2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid has a molecular weight of 433.42 g/mol, XLogP of -0.68, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-(2,5-dioxopyrrol-1-yl)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-5-oxooctanoic acid is sourced from PubChem (CID 158862013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).