11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid

C30H48N2O8S2 — CID 87163982

IUPAC11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid
SMILESO=C(O)CCCCCCCCCC(SSC(CCCCCCCCCC(=O)O)N1C(=O)CCC1=O)N1C(=O)CCC1=O
InChIInChI=1S/C30H48N2O8S2/c33-23-19-20-24(34)31(23)27(15-11-7-3-1-5-9-13-17-29(37)38)41-42-28(32-25(35)21-22-26(32)36)16-12-8-4-2-6-10-14-18-30(39)40/h27-28H,1-22H2,(H,37,38)(H,39,40)
InChIKeyUIRDBRCBMNFCDO-UHFFFAOYSA-N
MW628.85 g/mol
LogP6.51
Rot. Bonds25

About 11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid

11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid (PubChem CID 87163982) has the molecular formula C30H48N2O8S2 and a molecular weight of 628.85 g/mol. Its IUPAC name is 11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid.

Molecular Properties

Compound Name11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid
PubChem CID87163982
Molecular FormulaC30H48N2O8S2
Molecular Weight628.85 g/mol
Exact Mass628.29
IUPAC Name11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid
SMILESO=C(O)CCCCCCCCCC(SSC(CCCCCCCCCC(=O)O)N1C(=O)CCC1=O)N1C(=O)CCC1=O
InChIInChI=1S/C30H48N2O8S2/c33-23-19-20-24(34)31(23)27(15-11-7-3-1-5-9-13-17-29(37)38)41-42-28(32-25(35)21-22-26(32)36)16-12-8-4-2-6-10-14-18-30(39)40/h27-28H,1-22H2,(H,37,38)(H,39,40)
InChIKeyUIRDBRCBMNFCDO-UHFFFAOYSA-N
XLogP6.51
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.85
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxypyrrolidine-2,5-dione;16-methylheptadecanoic acid
CID 175876863
5-(2,7-dioxoazepan-1-yl)hexanoic acid
CID 82846685
4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid
CID 170315067
1-hydroxypyrrolidine-2,5-dione;tetradecanoic acid
CID 68586351
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
6-aminohexanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 66780304
2-(3-hydroxy-2,5-dioxopyrrolidin-1-yl)octanedioic acid
CID 67701766
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of 11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid?
The IUPAC name of 11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid (CID 87163982) is 11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid.
What is the SMILES notation for 11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid?
The canonical SMILES for 11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid is O=C(O)CCCCCCCCCC(SSC(CCCCCCCCCC(=O)O)N1C(=O)CCC1=O)N1C(=O)CCC1=O.
What is the InChIKey of 11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid?
The InChIKey is UIRDBRCBMNFCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O8S2/c33-23-19-20-24(34)31(23)27(15-11-7-3-1-5-9-13-17-29(37)38)41-42-28(32-25(35)21-22-26(32)36)16-12-8-4-2-6-10-14-18-30(39)40/h27-28H,1-22H2,(H,37,38)(H,39,40).
What are the key properties of 11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid?
11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid has a molecular weight of 628.85 g/mol, XLogP of 6.51, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[10-carboxy-1-(2,5-dioxopyrrolidin-1-yl)decyl]disulfanyl]-11-(2,5-dioxopyrrolidin-1-yl)undecanoic acid is sourced from PubChem (CID 87163982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).