2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid

C20H22N2O8S2 — CID 68620304

IUPAC2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1c(=O)c2sc3c(=O)n(C(CCCC)C(=O)O)c(=O)c3sc2c1=O
InChIInChI=1S/C20H22N2O8S2/c1-3-5-7-9(19(27)28)21-15(23)11-12(16(21)24)32-14-13(31-11)17(25)22(18(14)26)10(20(29)30)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyLWXDZZCCJVQIHZ-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.23
Rot. Bonds10

About 2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid

2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid (PubChem CID 68620304) has the molecular formula C20H22N2O8S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid.

Molecular Properties

Compound Name2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid
PubChem CID68620304
Molecular FormulaC20H22N2O8S2
Molecular Weight482.54 g/mol
Exact Mass482.08
IUPAC Name2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid
SMILESCCCCC(C(=O)O)n1c(=O)c2sc3c(=O)n(C(CCCC)C(=O)O)c(=O)c3sc2c1=O
InChIInChI=1S/C20H22N2O8S2/c1-3-5-7-9(19(27)28)21-15(23)11-12(16(21)24)32-14-13(31-11)17(25)22(18(14)26)10(20(29)30)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyLWXDZZCCJVQIHZ-UHFFFAOYSA-N
XLogP2.23
TPSA152.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid with MolForge

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Related Compounds

2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid
CID 104570388
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
CID 19591320
2-[3,5-bis(1-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentanoic acid
CID 139846064
5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 66897031
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
2-(4-chloro-2-oxopyrrolidin-1-yl)hexanoic acid
CID 168686944
(2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid
CID 15172431
2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-dioxopyrrol-1-yl)undecanoic acid
CID 18477222
[3-[(1S)-1-carboxypentyl]oxadiaziridin-2-ium-2-ylidene]azanide
CID 22875517
2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689276
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 61036684

Frequently Asked Questions

What is the IUPAC name of 2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid?
The IUPAC name of 2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid (CID 68620304) is 2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid.
What is the SMILES notation for 2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid?
The canonical SMILES for 2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid is CCCCC(C(=O)O)n1c(=O)c2sc3c(=O)n(C(CCCC)C(=O)O)c(=O)c3sc2c1=O.
What is the InChIKey of 2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid?
The InChIKey is LWXDZZCCJVQIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8S2/c1-3-5-7-9(19(27)28)21-15(23)11-12(16(21)24)32-14-13(31-11)17(25)22(18(14)26)10(20(29)30)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid?
2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid has a molecular weight of 482.54 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid is sourced from PubChem (CID 68620304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).