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Spadin

CAT: 0926-PP50321-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-PP50321-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1270083-24-3
Synonyms
H-YAPLPRWSGPIGVSWGLR-OH; NH2-Tyr-Ala-Pro-Leu-Pro-Arg-Trp-Ser-Gly-Pro-Ile-Gly-Val-Ser-Trp-Gly-Leu-Arg-OH
Molecular Formula
C96H142N26O22
Molecular Weight
2,012.34 g/mol
Controlled
No

Chemical Information

Spadin
CAS Number1270083-24-3
PubChem CID91826106
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid
Molecular FormulaC96H142N26O22
Molecular Weight2012.3
XLogP-1.7
Topological Polar Surface Area748
Hydrogen Bond Donor Count27
Hydrogen Bond Acceptor Count25
Rotatable Bond Count57
Heavy Atom Count144
Formal Charge0
Complexity4410
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](C)NC(=O)[C@H](CC8=CC=C(C=C8)O)N
InChI
InChI=1S/C96H142N26O22/c1-10-53(8)79(90(139)107-46-76(127)118-78(52(6)7)91(140)117-71(49-124)86(135)113-67(41-56-43-104-62-22-13-11-20-59(56)62)81(130)106-45-75(126)110-66(38-50(2)3)84(133)112-65(94(143)144)25-16-34-103-96(100)101)119-89(138)72-26-17-35-120(72)77(128)47-108-82(131)70(48-123)116-85(134)68(42-57-44-105-63-23-14-12-21-60(57)63)114-83(132)64(24-15-33-102-95(98)99)111-87(136)74-28-19-37-122(74)93(142)69(39-51(4)5)115-88(137)73-27-18-36-121(73)92(141)54(9)109-80(129)61(97)40-55-29-31-58(125)32-30-55/h11-14,20-23,29-32,43-44,50-54,61,64-74,78-79,104-105,123-125H,10,15-19,24-28,33-42,45-49,97H2,1-9H3,(H,106,130)(H,107,139)(H,108,131)(H,109,129)(H,110,126)(H,111,136)(H,112,133)(H,113,135)(H,114,132)(H,115,137)(H,116,134)(H,117,140)(H,118,127)(H,119,138)(H,143,144)(H4,98,99,102)(H4,100,101,103)/t53-,54-,61-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-,79-/m0/s1
InChIKey
WMSPWLIEKXALQP-WSSJNERPSA-N
Chemical Structure
2D Structure
2D structure of Spadin
CAS: 1270083-24-3
CID: 91826106
Formula: C96H142N26O22
MW: 2012.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2012.3
XLogP3-1.7
Hydrogen Bond Donor Count27
Hydrogen Bond Acceptor Count25
Rotatable Bond Count57
Exact Mass2012.08255510
Monoisotopic Mass2011.07920026
Topological Polar Surface Area748 Ų
Heavy Atom Count144
Formal Charge0
Complexity4410
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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