INSULIN ASPART

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D933668QVX
EPA CompTox DTXSID10151274

Structure

InChI Key MTMGAHSPYQRCFL-RNLOPGSRSA-N
Smiles CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(O)=O.CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3[nH]cnc3)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4[nH]cnc4)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc5ccccc5)C(C)C)C(C)C)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc7ccccc7)C(=O)N[C@@H](Cc8ccccc8)C(=O)N[C@@H](Cc9ccc(O)cc9)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
InChI
InChI=1S/C157H232N40O44S2/c1-77(2)54-102(180-130(214)84(15)172-135(219)101(48-51-123(210)211)179-152(236)126(82(11)12)194-149(233)105(57-80(7)8)183-145(229)111(64-93-68-165-76-171-93)188-151(235)114(72-198)175-121(207)71-169-133(217)115(73-242)191-140(224)103(55-78(3)4)181-144(228)110(63-92-67-164-75-170-92)187-137(221)100(46-49-117(160)203)178-146(230)112(65-118(161)204)189-153(237)125(81(9)10)193-131(215)96(159)58-87-30-21-18-22-31-87)139(223)184-108(61-90-38-42-94(201)43-39-90)142(226)182-104(56-79(5)6)148(232)195-127(83(13)14)154(238)192-116(74-243)134(218)168-69-119(205)173-99(47-50-122(208)209)136(220)176-97(37-29-53-166-157(162)163)132(216)167-70-120(206)174-106(59-88-32-23-19-24-33-88)141(225)185-107(60-89-34-25-20-26-35-89)143(227)186-109(62-91-40-44-95(202)45-41-91)150(234)196-128(85(16)199)155(239)190-113(66-124(212)213)147(231)177-98(36-27-28-52-158)138(222)197-129(86(17)200)156(240)241/h18-26,30-35,38-45,67-68,75-86,96-116,125-129,198-202,242-243H,27-29,36-37,46-66,69-74,158-159H2,1-17H3,(H2,160,203)(H2,161,204)(H,164,170)(H,165,171)(H,167,216)(H,168,218)(H,169,217)(H,172,219)(H,173,205)(H,174,206)(H,175,207)(H,176,220)(H,177,231)(H,178,230)(H,179,236)(H,180,214)(H,181,228)(H,182,226)(H,183,229)(H,184,223)(H,185,225)(H,186,227)(H,187,221)(H,188,235)(H,189,237)(H,190,239)(H,191,224)(H,192,238)(H,193,215)(H,194,233)(H,195,232)(H,196,234)(H,197,222)(H,208,209)(H,210,211)(H,212,213)(H,240,241)(H4,162,163,166)/t84-,85+,86+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,125-,126-,127-,128-,129-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C157H232N40O44S2
Molecular Weight 3445.66
AlogP 15.9
Hydrogen Bond Acceptor 47.0
Hydrogen Bond Donor 51.0
Number of Rotational Bond 110.0
Polar Surface Area 1454.92
Heavy Atoms 243.0

Cross References

Resources Reference
CAS NUMBER 116094-23-6
NORMAN SUSDAT
FDA SRS D933668QVX
CONTENTS