N-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-6-((5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno(3,4-d)imidazol-4-yl)pentanoyl)amino)hexanamide

C₂₆H₄₁N₅O₇SCAS 89889-52-1567.70 g/mol

Open in Covalent MOL file

Amide Lactam Sulfide Urea

Properties

Molecular formula: C₂₆H₄₁N₅O₇S
Molar mass: 567.70 g/mol
Exact mass: 567.2727 Da
logP: 1.67Crippen estimate
Polar surface area: 163.0 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 18
Stereocentres: S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

89889-52-1

SMILES

C1CC(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3

InChIKey

ATYCFNRXENKXSE-MHPIHPPYSA-N

InChI

InChI=1S/C26H41N5O7S/c32-20(27-16-8-2-4-12-24(36)38-31-22(34)13-14-23(31)35)10-3-1-7-15-28-21(33)11-6-5-9-19-25-18(17-39-19)29-26(37)30-25/h18-19,25H,1-17H2,(H,27,32)(H,28,33)(H2,29,30,37)/t18-,19-,25-/m0/s1

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Names and synonyms

1 names

Biotin-xx-nhs

Work with N-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-6-((5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno(3,4-d)imidazol-4-yl)pentanoyl)amino)hexanamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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