Molecule

ID:106606

General Information
Structure
MolImage
Molecular Formula
C₁₀₁H₁₇₂N₃₈O₂₃S₂
Molecular Mass
2350.81718
Exact Mass
2349.28989595
Charge
0
InChI
InChI=1S/C101H172N38O23S2/c1-10-54(8)80(138-95(158)70(45-140)123-77(144)44-117-84(147)59(24-19-35-115-99(108)109)125-87(150)63(25-20-36-116-100(110)111)126-89(152)65(29-31-75(106)142)128-92(155)67(38-56-41-112-48-118-56)131-91(154)66(37-51(2)3)122-76(143)27-12-11-26-73-81-72(47-164-73)135-101(162)139-81)98(161)130-60(21-13-16-32-102)86(149)127-64(28-30-74(105)141)85(148)121-55(9)83(146)124-62(23-15-18-34-104)90(153)136-79(53(6)7)97(160)133-68(39-57-42-113-49-119-57)93(156)132-69(40-58-43-114-50-120-58)94(157)137-78(52(4)5)96(159)129-61(22-14-17-33-103)88(151)134-71(46-163)82(107)145/h41-43,48-55,59-73,78-81,140,163H,10-40,44-47,102-104H2,1-9H3,(H2,105,141)(H2,106,142)(H2,107,145)(H,112,118)(H,113,119)(H,114,120)(H,117,147)(H,121,148)(H,122,143)(H,123,144)(H,124,146)(H,125,150)(H,126,152)(H,127,149)(H,128,155)(H,129,159)(H,130,161)(H,131,154)(H,132,156)(H,133,160)(H,134,151)(H,136,153)(H,137,157)(H,138,158)(H4,108,109,115)(H4,110,111,116)(H2,135,139,162)/t54-,55-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-/m0/s1
InChIKey
PFUQKOJVCYZLBJ-DYYZSNNQSA-N
Canonic Smiles
NCCCC[C@@H](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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CS)CCCCN)C(C)C)Cc1c[nH]cn1)Cc1c[nH]cn1)C(C)C)CCCCN)C)CCC(=O)N)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)CC(C)C)Cc1c[nH]cn1)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CO
Isomeric Smiles
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N
Calculated Properties
JChem
H Acceptors
35
H Donor
37
LogD (pH = 5.5)
-29.43386
LogD (pH = 7.4)
-25.971682
Log P
-13.184148
Molar Refractivity
618.2652
Polarizability
233.70865
Polar Surface Area
1002.33
Rotatable Bonds
81
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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