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ATWLPPR Peptide 50mg

CAT: 0628-A24477-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A24477-50Size:50 mg
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CAS Number
272121-15-0

Chemical Information

ATWLPPR Peptide
CAS Number272121-15-0
PubChem CID9854089
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular FormulaC40H61N11O9
Molecular Weight840.0
XLogP-2.7
Topological Polar Surface Area321
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count11
Rotatable Bond Count20
Heavy Atom Count60
Formal Charge0
Complexity1580
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C40H61N11O9/c1-21(2)18-29(48-34(54)28(19-24-20-45-26-11-6-5-10-25(24)26)47-36(56)32(23(4)52)49-33(53)22(3)41)37(57)51-17-9-14-31(51)38(58)50-16-8-13-30(50)35(55)46-27(39(59)60)12-7-15-44-40(42)43/h5-6,10-11,20-23,27-32,45,52H,7-9,12-19,41H2,1-4H3,(H,46,55)(H,47,56)(H,48,54)(H,49,53)(H,59,60)(H4,42,43,44)/t22-,23+,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
MKSPBYRGLCNGRC-OEMOKZHXSA-N
Chemical Structure
2D Structure
2D structure of ATWLPPR Peptide
CAS: 272121-15-0
CID: 9854089
Formula: C40H61N11O9
MW: 840.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight840.0
XLogP3-2.7
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count11
Rotatable Bond Count20
Exact Mass839.46537257
Monoisotopic Mass839.46537257
Topological Polar Surface Area321 Ų
Heavy Atom Count60
Formal Charge0
Complexity1580
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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