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C5aR1 antagonist peptide

CAT: 0931-T82797-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82797-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
230968-98-6
Bioactivity
C5aR1 antagonist peptide, a biologically active linear peptide originating from the C-terminus of the chemokine complement fragment 5 anaphylatoxin (C5a), inhibits C5a binding and activity at human and rat C5a receptors. Overexpression of C5a is linked to various immunoinflammatory diseases, including arthritis, Alzheimer's disease, cystic fibrosis, and systemic lupus erythematosus.
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C([C@H](NC([C@@H](CC1CCCCC1)NC(=O)[C@H]2N(C([C@@H](NC([C@H](CC3=CC=CC=C3)N)=O)CCCCN)=O)CCC2)=O)C(N[C@H](CCCNC(=N)N)C(O)=O)=O)C=4C=5C(NC4)=CC=CC5
Molecular Formula
C46H67N11O7
Molecular Weight
886.09
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

C5aR1 antagonist peptide
CAS Number230968-98-6
PubChem CID10843359
IUPAC Name(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular FormulaC46H67N11O7
Molecular Weight886.1
XLogP0.3
Topological Polar Surface Area306
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count10
Rotatable Bond Count24
Heavy Atom Count64
Formal Charge0
Complexity1570
SMILES
C1CCC(CC1)C[C@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CC=CC=C5)N
InChI
InChI=1S/C46H67N11O7/c47-22-10-9-19-35(53-40(58)33(48)25-29-13-3-1-4-14-29)44(62)57-24-12-21-39(57)43(61)56-37(26-30-15-5-2-6-16-30)41(59)55-38(27-31-28-52-34-18-8-7-17-32(31)34)42(60)54-36(45(63)64)20-11-23-51-46(49)50/h1,3-4,7-8,13-14,17-18,28,30,33,35-39,52H,2,5-6,9-12,15-16,19-27,47-48H2,(H,53,58)(H,54,60)(H,55,59)(H,56,61)(H,63,64)(H4,49,50,51)/t33-,35-,36+,37+,38-,39-/m0/s1
InChIKey
MHBUIIAEHBZHRZ-LMBBXFTPSA-N
Chemical Structure
2D Structure
2D structure of C5aR1 antagonist peptide
CAS: 230968-98-6
CID: 10843359
Formula: C46H67N11O7
MW: 886.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight886.1
XLogP30.3
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count10
Rotatable Bond Count24
Exact Mass885.52249352
Monoisotopic Mass885.52249352
Topological Polar Surface Area306 Ų
Heavy Atom Count64
Formal Charge0
Complexity1570
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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