Adipotide (FTPP) 10mgAdipotide (FTPP) 10mg

Properties

Molecular Formula
C111H206N36O28S2

Molecular Weight
2557.2

Monoisotopic Mass
2555.5243724

Polar Area
1070

Complexity
5220

XLogP
-11.4

Heavy Atom Count
177

Hydrogen Bond Donor Count
40

Hydrogen Bond Acceptor Count
40

Rotatable Bond Count
98

PubChem LCSS
Adipotide Laboratory Chemical Safety Summary

Identifiers

CID
163360068

InChI
InChI=1S/C111H206N36O28S2/c1-60(2)49-79(142-99(163)71(32-15-23-41-113)133-87(150)56-125-86(149)55-127-97(161)84(59-177)147-109(173)83(53-89(152)153)146-103(167)76(36-19-27-45-117)138-90(154)64(9)128-98(162)72(39-30-48-123-111(121)122)134-88(151)57-124-85(148)54-126-96(160)70(31-14-22-40-112)139-95(159)69(120)58-176)105(169)129-66(11)92(156)136-74(34-17-25-43-115)101(165)143-80(50-61(3)4)106(170)130-65(10)91(155)135-73(33-16-24-42-114)100(164)140-77(37-20-28-46-118)104(168)145-82(52-63(7)8)107(171)131-67(12)93(157)137-75(35-18-26-44-116)102(166)144-81(51-62(5)6)108(172)132-68(13)94(158)141-78(110(174)175)38-21-29-47-119/h60-84,176-177H,14-59,112-120H2,1-13H3,(H,124,148)(H,125,149)(H,126,160)(H,127,161)(H,128,162)(H,129,169)(H,130,170)(H,131,171)(H,132,172)(H,133,150)(H,134,151)(H,135,155)(H,136,156)(H,137,157)(H,138,154)(H,139,159)(H,140,164)(H,141,158)(H,142,163)(H,143,165)(H,144,166)(H,145,168)(H,146,167)(H,147,173)(H,152,153)(H,174,175)(H4,121,122,123)/t64-,65+,66+,67+,68+,69-,70-,71+,72-,73+,74+,75+,76-,77+,78+,79+,80+,81+,82+,83-,84-/m0/s1

InChIKey
GZESIPHLGJDZRG-VCWDIOOSSA-N

Isometric SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)N

Canonical SMILES
CC(C)CC(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)C(CS)N

IUPAC Name
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoic acid