LECONOTIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2P1P5JB93S
EPA CompTox DTXSID30179455

Structure

InChI Key HBMCYCKNGADUQP-CFIKXUEXSA-N
Smiles CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C=S)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C=S)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C=S)C(N)=O
InChI
InChI=1S/C107H179N35O36S7/c1-51(2)33-64(129-91(163)62(20-11-15-30-111)127-100(172)71(44-147)135-103(175)73(47-181)137-93(165)60(18-9-13-28-109)124-85(157)53(5)121-77(150)36-117-87(159)58(17-8-12-27-108)126-99(171)70(43-146)134-92(164)61(19-10-14-29-110)125-86(158)57(112)45-179)95(167)128-63(26-32-185-7)94(166)130-65(34-55-22-24-56(149)25-23-55)96(168)131-66(35-81(154)155)97(169)138-76(50-184)104(176)140-75(49-183)102(174)133-67(40-143)88(160)118-37-79(152)123-69(42-145)98(170)139-74(48-182)101(173)132-68(41-144)89(161)119-39-80(153)141-83(54(6)148)106(178)142-82(52(3)4)105(177)120-38-78(151)122-59(21-16-31-116-107(114)115)90(162)136-72(46-180)84(113)156/h22-25,46,48-49,51-54,57-76,82-83,143-149,179,181,184H,8-21,26-45,47,50,108-112H2,1-7H3,(H2,113,156)(H,117,159)(H,118,160)(H,119,161)(H,120,177)(H,121,150)(H,122,151)(H,123,152)(H,124,157)(H,125,158)(H,126,171)(H,127,172)(H,128,167)(H,129,163)(H,130,166)(H,131,168)(H,132,173)(H,133,174)(H,134,164)(H,135,175)(H,136,162)(H,137,165)(H,138,169)(H,139,170)(H,140,176)(H,141,153)(H,142,178)(H,154,155)(H4,114,115,116)/t53-,54+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,82-,83-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C107H179N35O36S7
Molecular Weight 2754.13
AlogP 3.64
Hydrogen Bond Acceptor 48.0
Hydrogen Bond Donor 47.0
Number of Rotational Bond 95.0
Polar Surface Area 1262.33
Heavy Atoms 185.0

Cross References

Resources Reference
CAS NUMBER 247207-64-3
NORMAN SUSDAT
FDA SRS 2P1P5JB93S
CONTENTS