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Properdistatin

CAT: 0931-T81389-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T81389-02Size:50 mg
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CAS Number
945373-85-3
Bioactivity
Properdistatin, a peptide originating from the thrombospondin 1 (TSP-1) domain of properdin, exhibits angiogenesis inhibition and vascular function enhancement capabilities, showing promise for melanoma research [1].
Smiles
C([C@H](NC(=O)[C@H]1N(C(CN)=O)CCC1)C(N[C@H](C(=O)N2[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CCCNC(=N)N)C(O)=O)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)[C@@H](C)O)=O)CCCNC(=N)N)=O)[C@@H](C)O)=O)=O)CCCCN)=O)CO)=O)CS)=O)[C@@H](C)O)=O)[C@H](C)C)=O)CO)=O)CS)=O)CCC2)CCC(O)=O)=O)C=3C=4C(NC3)=CC=CC4
Molecular Formula
C89H149N33O27S2
Molecular Weight
2177.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Properdistatin
CAS Number945373-85-3
PubChem CID171361130
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
Molecular FormulaC89H149N33O27S2
Molecular Weight2177.5
XLogP-15.5
Topological Polar Surface Area999
Hydrogen Bond Donor Count40
Hydrogen Bond Acceptor Count35
Rotatable Bond Count72
Heavy Atom Count151
Formal Charge0
Complexity4660
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@@H]4CCCN4C(=O)CN)O
InChI
InChI=1S/C89H149N33O27S2/c1-42(2)65(118-75(138)57(39-124)114-76(139)58(40-150)115-79(142)61-24-15-33-122(61)84(147)53(25-26-64(130)131)110-73(136)55(34-46-36-104-48-17-7-6-16-47(46)48)112-78(141)60-23-14-32-121(60)63(129)35-91)80(143)120-68(45(5)127)83(146)116-59(41-151)77(140)113-56(38-123)74(137)106-49(18-8-9-27-90)69(132)105-37-62(128)117-66(43(3)125)81(144)109-52(21-12-30-102-88(96)97)72(135)119-67(44(4)126)82(145)108-51(20-11-29-101-87(94)95)70(133)107-50(19-10-28-100-86(92)93)71(134)111-54(85(148)149)22-13-31-103-89(98)99/h6-7,16-17,36,42-45,49-61,65-68,104,123-127,150-151H,8-15,18-35,37-41,90-91H2,1-5H3,(H,105,132)(H,106,137)(H,107,133)(H,108,145)(H,109,144)(H,110,136)(H,111,134)(H,112,141)(H,113,140)(H,114,139)(H,115,142)(H,116,146)(H,117,128)(H,118,138)(H,119,135)(H,120,143)(H,130,131)(H,148,149)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)(H4,98,99,103)/t43-,44-,45-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,65+,66+,67+,68+/m1/s1
InChIKey
BFDYBJWURCHKCV-YZBQNZNFSA-N
Chemical Structure
2D Structure
2D structure of Properdistatin
CAS: 945373-85-3
CID: 171361130
Formula: C89H149N33O27S2
MW: 2177.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2177.5
XLogP3-15.5
Hydrogen Bond Donor Count40
Hydrogen Bond Acceptor Count35
Rotatable Bond Count72
Exact Mass2176.0742090
Monoisotopic Mass2176.0742090
Topological Polar Surface Area999 Ų
Heavy Atom Count151
Formal Charge0
Complexity4660
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
019-63Properdistatin

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