DELTIBANT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6151J4V7VX

Structure

InChI Key JKUYFMHGTOPVMR-BDVDZANVSA-N
Smiles CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CSC2CC(=O)N(CCCCCCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@H](Cc7ccccc7)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C3=O)C2=O)NC(=O)[C@H](Cc8ccccc8)NC(=O)CNC(=O)[C@@H]9C[C@@H](O)CN9C(=O)[C@@H]%10CCCN%10C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
InChI
InChI=1S/C128H194N40O28S2/c1-71(2)55-85(105(177)155-83(121(193)194)41-25-49-147-127(139)140)157-109(181)89(59-75-33-15-9-16-34-75)159-111(183)91(161-107(179)87(57-73-29-11-7-12-30-73)151-99(171)65-149-113(185)95-61-77(169)67-167(95)117(189)93-43-27-53-163(93)115(187)81(39-23-47-145-125(135)136)153-103(175)79(129)37-21-45-143-123(131)132)69-197-97-63-101(173)165(119(97)191)51-19-5-6-20-52-166-102(174)64-98(120(166)192)198-70-92(112(184)160-90(60-76-35-17-10-18-36-76)110(182)158-86(56-72(3)4)106(178)156-84(122(195)196)42-26-50-148-128(141)142)162-108(180)88(58-74-31-13-8-14-32-74)152-100(172)66-150-114(186)96-62-78(170)68-168(96)118(190)94-44-28-54-164(94)116(188)82(40-24-48-146-126(137)138)154-104(176)80(130)38-22-46-144-124(133)134/h7-18,29-36,71-72,77-98,169-170H,5-6,19-28,37-70,129-130H2,1-4H3,(H,149,185)(H,150,186)(H,151,171)(H,152,172)(H,153,175)(H,154,176)(H,155,177)(H,156,178)(H,157,181)(H,158,182)(H,159,183)(H,160,184)(H,161,179)(H,162,180)(H,193,194)(H,195,196)(H4,131,132,143)(H4,133,134,144)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)/t77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91+,92+,93+,94+,95+,96+,97?,98?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C128H194N40O28S2
Molecular Weight 2803.44
AlogP 3.45
Hydrogen Bond Acceptor 36.0
Hydrogen Bond Donor 38.0
Number of Rotational Bond 83.0
Polar Surface Area 1150.76
Heavy Atoms 198.0

Cross References

Resources Reference
CAS NUMBER 140661-97-8
NORMAN SUSDAT
FDA SRS 6151J4V7VX
CONTENTS