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CCP peptide

CAT: 0931-TP1409-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1409-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
277748-59-1
Bioactivity
CCP peptide is a synthetic cyclic peptide incorporating the amino acid citrulline.
Smiles
C([C@@H]1NC(=O)[C@@H](NC([C@@H](NC([C@H](CC2=CN=CN2)N)=O)CCC(N)=O)=O)CSSC[C@@H](C(NCC(N[C@H](C(N[C@H](C(NCC(N[C@H](C(O)=O)CO)=O)=O)CO)=O)CCCNC(=N)N)=O)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@]([C@@H](C)O)(NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)[H])C3=CN=CN3
Molecular Formula
C87H145N41O32S2
Molecular Weight
2341.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H-His-Gln-Cys(1)-His-Gln-Glu-Ser-Thr-Cit-Gly-Arg-Ser-Arg-Gly-Arg-Cys(1)-Gly-Arg-Ser-Gly-Ser-OH
CAS Number277748-59-1
PubChem CID176418261
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7S,13S,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-37-(3-amino-3-oxopropyl)-7,13,19-tris(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-34-(2-carboxyethyl)-28-[(1R)-1-hydroxyethyl]-16,31-bis(hydroxymethyl)-40-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
Molecular FormulaC87H145N41O32S2
Molecular Weight2341.5
XLogP-20.6
Topological Polar Surface Area1280
Hydrogen Bond Donor Count46
Hydrogen Bond Acceptor Count41
Rotatable Bond Count57
Heavy Atom Count162
Formal Charge0
Complexity5110
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CCC(=O)O)CCC(=O)N)CC2=CN=CN2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CN=CN3)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)O)CCCNC(=N)N)CCCNC(=N)N)CO)CCCNC(=N)N)CCCNC(=O)N)O
InChI
InChI=1S/C87H145N41O32S2/c1-39(133)65-81(157)121-44(8-6-22-106-87(99)160)68(144)108-28-60(136)114-46(10-4-20-104-85(95)96)72(148)124-53(32-130)78(154)118-43(7-2-18-102-83(91)92)67(143)107-27-61(137)115-47(11-5-21-105-86(97)98)73(149)126-56(70(146)110-29-62(138)113-45(9-3-19-103-84(93)94)71(147)123-52(31-129)69(145)109-30-63(139)116-55(34-132)82(158)159)35-161-162-36-57(127-76(152)48(12-15-58(89)134)117-66(142)42(88)23-40-25-100-37-111-40)80(156)122-51(24-41-26-101-38-112-41)77(153)120-49(13-16-59(90)135)74(150)119-50(14-17-64(140)141)75(151)125-54(33-131)79(155)128-65/h25-26,37-39,42-57,65,129-133H,2-24,27-36,88H2,1H3,(H2,89,134)(H2,90,135)(H,100,111)(H,101,112)(H,107,143)(H,108,144)(H,109,145)(H,110,146)(H,113,138)(H,114,136)(H,115,137)(H,116,139)(H,117,142)(H,118,154)(H,119,150)(H,120,153)(H,121,157)(H,122,156)(H,123,147)(H,124,148)(H,125,151)(H,126,149)(H,127,152)(H,128,155)(H,140,141)(H,158,159)(H4,91,92,102)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H3,99,106,160)/t39-,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,65+/m1/s1
InChIKey
HNXKIUNKLZATRP-ZLORDHBNSA-N
Chemical Structure
2D Structure
2D structure of H-His-Gln-Cys(1)-His-Gln-Glu-Ser-Thr-Cit-Gly-Arg-Ser-Arg-Gly-Arg-Cys(1)-Gly-Arg-Ser-Gly-Ser-OH
CAS: 277748-59-1
CID: 176418261
Formula: C87H145N41O32S2
MW: 2341.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2341.5
XLogP3-20.6
Hydrogen Bond Donor Count46
Hydrogen Bond Acceptor Count41
Rotatable Bond Count57
Exact Mass2340.0420740
Monoisotopic Mass2340.0420740
Topological Polar Surface Area1280 Ų
Heavy Atom Count162
Formal Charge0
Complexity5110
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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