Molecule

ID:103351

General Information
Structure
MolImage
Molecular Formula
C₁₂₈H₂₀₅N₄₅O₃₉S₂
Molecular Mass
3062.4054
Exact Mass
3060.48827397
Charge
0
InChI
InChI=1S/C128H205N45O39S2/c1-10-64(7)99-121(209)151-52-94(183)152-66(9)101(189)156-77(36-37-91(130)180)109(197)167-85(56-175)105(193)150-53-96(185)154-78(43-62(3)4)103(191)149-54-97(186)155-89(119(207)164-82(48-92(131)181)114(202)169-86(57-176)116(204)163-81(46-68-25-16-13-17-26-68)113(201)159-74(29-20-40-144-126(136)137)107(195)166-84(123(211)212)47-69-32-34-70(179)35-33-69)60-213-214-61-90(171-118(206)88(59-178)170-117(205)87(58-177)168-108(196)75(30-21-41-145-127(138)139)157-106(194)73(28-19-39-143-125(134)135)158-112(200)79(44-63(5)6)161-102(190)71(129)55-174)120(208)162-80(45-67-23-14-12-15-24-67)104(192)148-50-93(182)147-51-95(184)153-72(27-18-38-142-124(132)133)110(198)173-100(65(8)11-2)122(210)165-83(49-98(187)188)115(203)160-76(111(199)172-99)31-22-42-146-128(140)141/h12-17,23-26,32-35,62-66,71-90,99-100,174-179H,10-11,18-22,27-31,36-61,129H2,1-9H3,(H2,130,180)(H2,131,181)(H,147,182)(H,148,192)(H,149,191)(H,150,193)(H,151,209)(H,152,183)(H,153,184)(H,154,185)(H,155,186)(H,156,189)(H,157,194)(H,158,200)(H,159,201)(H,160,203)(H,161,190)(H,162,208)(H,163,204)(H,164,207)(H,165,210)(H,166,195)(H,167,197)(H,168,196)(H,169,202)(H,170,205)(H,171,206)(H,172,199)(H,173,198)(H,187,188)(H,211,212)(H4,132,133,142)(H4,134,135,143)(H4,136,137,144)(H4,138,139,145)(H4,140,141,146)/t64?,65?,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-,100-/m0/s1
InChIKey
QGFSVPWZEPKNDV-IISGRPQBSA-N
Canonic Smiles
CCC([C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCNC(=N)N)C(CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CO)CO)C
Isomeric Smiles
CCC(C)[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(C)CC
Calculated Properties
JChem
Acid pKa
3.1849694
H Acceptors
55
H Donor
53
LogD (pH = 5.5)
-33.876766
LogD (pH = 7.4)
-32.222214
Log P
-25.076841
Molar Refractivity
810.6662
Polarizability
295.24564
Polar Surface Area
1403.38
Rotatable Bonds
69
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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