(2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate

C22H33N3O9S2 — CID 160965758

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate
SMILESNC1(CCCCNC(=O)CC2OCC3(CO2)COC(CC(=O)ON2C(=O)CCC2=O)OC3)CSSC1
InChIInChI=1S/C22H33N3O9S2/c23-22(13-35-36-14-22)5-1-2-6-24-15(26)7-19-30-9-21(10-31-19)11-32-20(33-12-21)8-18(29)34-25-16(27)3-4-17(25)28/h19-20H,1-14,23H2,(H,24,26)
InChIKeyBVDZRIQPPFDUIM-UHFFFAOYSA-N
MW547.65 g/mol
LogP0.49
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate (PubChem CID 160965758) has the molecular formula C22H33N3O9S2 and a molecular weight of 547.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate
PubChem CID160965758
Molecular FormulaC22H33N3O9S2
Molecular Weight547.65 g/mol
Exact Mass547.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate
SMILESNC1(CCCCNC(=O)CC2OCC3(CO2)COC(CC(=O)ON2C(=O)CCC2=O)OC3)CSSC1
InChIInChI=1S/C22H33N3O9S2/c23-22(13-35-36-14-22)5-1-2-6-24-15(26)7-19-30-9-21(10-31-19)11-32-20(33-12-21)8-18(29)34-25-16(27)3-4-17(25)28/h19-20H,1-14,23H2,(H,24,26)
InChIKeyBVDZRIQPPFDUIM-UHFFFAOYSA-N
XLogP0.49
TPSA155.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate (CID 160965758) is (2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate is NC1(CCCCNC(=O)CC2OCC3(CO2)COC(CC(=O)ON2C(=O)CCC2=O)OC3)CSSC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate?
The InChIKey is BVDZRIQPPFDUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O9S2/c23-22(13-35-36-14-22)5-1-2-6-24-15(26)7-19-30-9-21(10-31-19)11-32-20(33-12-21)8-18(29)34-25-16(27)3-4-17(25)28/h19-20H,1-14,23H2,(H,24,26).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate has a molecular weight of 547.65 g/mol, XLogP of 0.49, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[9-[2-[4-(4-aminodithiolan-4-yl)butylamino]-2-oxoethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]acetate is sourced from PubChem (CID 160965758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).