chempirical

6-[5-(2-Oxo-hexahydro-thieno[3,4-D]imidazol-4-yl)-pentanoylamino]-hexanoic acid

C16H27N3O4SCAS 72040-64-3357.47 g/mol

Open in Covalent MOL file
OHONHOSNHOHN
Carboxylic acidSulfide

Properties

Molecular formula
C16H27N3O4S
Molar mass
357.47 g/mol
Exact mass
357.1722 Da
Melting point
156 °C
logP
2.52Crippen estimate
Polar surface area
114.5 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
11
Stereocentres
S, R, Sin 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
72040-64-3
SMILES
O=C(O)CCCCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
InChIKey
CMUGHZFPFWNUQT-HUBLWGQQSA-N
InChI
InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1

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Names and synonyms

10 names
  • 6-[[5-[(3As,4S,6ar)-hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-4-yl]-1-oxopentyl]amino]hexanoic acid
  • Hexanoic acid, 6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-
  • Hexanoic acid, 6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]-, [3aS-(3aα,4β,6aα)]-
  • Hexanoic acid, 6-[5-(tetrahydro-2-oxothieno[3,4-d]imidazolin-4-yl)valeramido]-
  • 1H-Thieno[3,4-d]imidazole, hexanoic acid deriv.
  • 6-Biotinamidocaproic acid
  • 6-[(Biotinyl)amino]hexanoic acid
  • Biotin X
  • 6-(Biotinylamino)caproic acid
  • N-Biotinyl-6-aminohexanoic acid

Work with 6-[5-(2-Oxo-hexahydro-thieno[3,4-D]imidazol-4-yl)-pentanoylamino]-hexanoic acid

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

Similar compounds

Biotin22879-79-479 % similar Biotin58-85-579 % similar Biotinamidocaproyl hydrazide109276-34-876 % similar Biocytin576-19-272 % similar NHS-LC-Biotin72040-63-272 % similar Biotin-PEG1-NH2811442-85-063 % similar Biotin hydrazide66640-86-663 % similar Biotin peg2 amine138529-46-162 % similar

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

Elsewhere

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