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Bis-mal-lysine-PEG4-TFP ester

CAT: 0926-BHC16453-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-BHC16453-01Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1426164-53-5
MDL Number
MFCD28385461
Smiles
C1=CC (=O) N (C1=O) CCC (=O) NCCCCC (C (=O) NCCOCCOCCOCCOCCC (=O) OC2=C (C (=CC (=C2F) F) F) F) NC (=O) CCN3C (=O) C=CC3=O
Molecular Formula
C37H45F4N5O13
Molecular Weight
843.8 g/mol
Controlled
No

Chemical Information

2,3,5,6-Tetrafluorophenyl (S)-26-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-18-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido)-17,24-dioxo-4,7,10,13-tetraoxa-16,23-diazahexacosanoate
CAS Number1426164-53-5
PubChem CID117768133
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC37H45F4N5O13
Molecular Weight843.8
XLogP-1.1
Topological Polar Surface Area225
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count30
Heavy Atom Count59
Formal Charge0
Complexity1470
SMILES
C1=CC(=O)N(C1=O)CCC(=O)NCCCC[C@@H](C(=O)NCCOCCOCCOCCOCCC(=O)OC2=C(C(=CC(=C2F)F)F)F)NC(=O)CCN3C(=O)C=CC3=O
InChI
InChI=1S/C37H45F4N5O13/c38-24-23-25(39)35(41)36(34(24)40)59-33(53)10-15-55-17-19-57-21-22-58-20-18-56-16-12-43-37(54)26(44-28(48)9-14-46-31(51)6-7-32(46)52)3-1-2-11-42-27(47)8-13-45-29(49)4-5-30(45)50/h4-7,23,26H,1-3,8-22H2,(H,42,47)(H,43,54)(H,44,48)/t26-/m0/s1
InChIKey
QODWSCJQLAMMBN-SANMLTNESA-N
Chemical Structure
2D Structure
2D structure of 2,3,5,6-Tetrafluorophenyl (S)-26-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-18-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido)-17,24-dioxo-4,7,10,13-tetraoxa-16,23-diazahexacosanoate
CAS: 1426164-53-5
CID: 117768133
Formula: C37H45F4N5O13
MW: 843.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight843.8
XLogP3-1.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count30
Exact Mass843.29499916
Monoisotopic Mass843.29499916
Topological Polar Surface Area225 Ų
Heavy Atom Count59
Formal Charge0
Complexity1470
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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