CAS 134759-22-1|6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-{5-[({3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-6-yl}carbamothioyl)amino]pentyl}hexanamid...

General Information

Structure

Molecular Formula

C₄₂H₅₀N₆O₈S₂

Molecular Mass

831.0118

Exact Mass

830.31315459

Charge

InChI

InChI=1S/C42H50N6O8S2/c49-26-13-16-29-33(22-26)55-34-23-27(50)14-17-30(34)42(29)31-21-25(12-15-28(31)39(53)56-42)46-41(57)45-20-8-2-7-19-44-36(51)10-3-1-6-18-43-37(52)11-5-4-9-35-38-32(24-58-35)47-40(54)48-38/h12-17,21-23,32,35,38,49-50H,1-11,18-20,24H2,(H,43,52)(H,44,51)(H2,45,46,57)(H2,47,48,54)/t32-,35-,38-/m0/s1

InChIKey

YRQXINXZKRVBGQ-INIOENKZSA-N

Canonic Smiles

O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(cc2Oc2c1ccc(c2)O)O

Isomeric Smiles

c1cc2c(cc1NC(=S)NCCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]1[C@@H]3[C@H](CS1)NC(=O)N3)C1(c3ccc(cc3Oc3c1ccc(c3)O)O)OC2=O

Calculated Properties

JChem

Acid pKa

8.615728

H Acceptors

H Donor

LogD (pH = 5.5)

4.7937737

LogD (pH = 7.4)

4.7683682

Log P

4.7941046

Molar Refractivity

228.0191

Polarizability

87.02585

Polar Surface Area

199.38

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-{5-[({3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-6-yl}carbamothioyl)amino]pentyl}hexanamide

Synonyms

Fluorescein biotin5(6)-(Biotinamidohexanoylamido)pentylthioureidylfluorescein

IUPAC name

6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-{5-[({3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-yl}carbamothioyl)amino]pentyl}hexanamide

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

CAS Number

PubChem CID

Registration numbers

Properties