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VSPPLTLGQLLS 1mg

CAT: 0628-A22997-1Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
1206896-24-3

Chemical Information

Vsppltlgqlls
CAS Number1206896-24-3
PubChem CID165437304
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
Molecular FormulaC56H97N13O17
Molecular Weight1224.4
XLogP-3.2
Topological Polar Surface Area470
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count18
Rotatable Bond Count36
Heavy Atom Count86
Formal Charge0
Complexity2370
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N)O
InChI
InChI=1S/C56H97N13O17/c1-27(2)20-34(46(75)59-24-43(74)60-33(16-17-42(57)73)47(76)61-35(21-28(3)4)48(77)62-36(22-29(5)6)49(78)66-39(26-71)56(85)86)64-53(82)45(32(11)72)67-50(79)37(23-30(7)8)63-51(80)40-14-12-18-68(40)55(84)41-15-13-19-69(41)54(83)38(25-70)65-52(81)44(58)31(9)10/h27-41,44-45,70-72H,12-26,58H2,1-11H3,(H2,57,73)(H,59,75)(H,60,74)(H,61,76)(H,62,77)(H,63,80)(H,64,82)(H,65,81)(H,66,78)(H,67,79)(H,85,86)/t32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,44+,45+/m1/s1
InChIKey
TUBMLSKMKPKVBN-KYMYZPJVSA-N
Chemical Structure
2D Structure
2D structure of Vsppltlgqlls
CAS: 1206896-24-3
CID: 165437304
Formula: C56H97N13O17
MW: 1224.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1224.4
XLogP3-3.2
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count18
Rotatable Bond Count36
Exact Mass1223.71253868
Monoisotopic Mass1223.71253868
Topological Polar Surface Area470 Ų
Heavy Atom Count86
Formal Charge0
Complexity2370
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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