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Antileukinate 0.5mg

CAT: 0628-A23533-0.5Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0628-A23533-0.5Size:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
138559-60-1

Chemical Information

Antileukinate
CAS Number138559-60-1
PubChem CID9876474
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
Molecular FormulaC45H66N18O7S
Molecular Weight1003.2
XLogP-2.6
Topological Polar Surface Area443
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count11
Rotatable Bond Count29
Heavy Atom Count71
Formal Charge0
Complexity1900
SMILES
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N
InChI
InChI=1S/C45H66N18O7S/c1-24(64)58-32(14-7-17-54-44(49)50)38(66)60-33(15-8-18-55-45(51)52)39(67)61-34(19-25-21-56-29-11-4-2-9-27(25)29)40(68)62-35(20-26-22-57-30-12-5-3-10-28(26)30)41(69)63-36(23-71)42(70)59-31(37(46)65)13-6-16-53-43(47)48/h2-5,9-12,21-22,31-36,56-57,71H,6-8,13-20,23H2,1H3,(H2,46,65)(H,58,64)(H,59,70)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H4,47,48,53)(H4,49,50,54)(H4,51,52,55)/t31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
FVRBFNYUBYTVIQ-NGTAMTFRSA-N
Chemical Structure
2D Structure
2D structure of Antileukinate
CAS: 138559-60-1
CID: 9876474
Formula: C45H66N18O7S
MW: 1003.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1003.2
XLogP3-2.6
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count11
Rotatable Bond Count29
Exact Mass1002.50825769
Monoisotopic Mass1002.50825769
Topological Polar Surface Area443 Ų
Heavy Atom Count71
Formal Charge0
Complexity1900
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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