Molecule

ID:132288

General Information
Structure
MolImage
Molecular Formula
C₉₃H₁₅₅N₃₁O₂₆
Molecular Mass
2123.4179
Exact Mass
2122.17595424
Charge
0
InChI
InChI=1S/C93H155N31O26/c1-43(2)33-61(118-84(143)64(36-54-23-18-17-19-24-54)113-67(127)41-106-79(138)59(28-29-68(128)129)116-81(140)58(26-21-31-103-92(97)98)114-76(135)51(14)109-74(133)50(13)110-78(137)56(94)38-69(130)131)82(141)112-52(15)77(136)124-72(53(16)125)89(148)121-63(35-45(5)6)86(145)122-71(47(9)10)88(147)123-70(46(7)8)87(146)120-62(34-44(3)4)83(142)119-65(37-55-39-101-42-107-55)85(144)115-57(25-20-30-102-91(95)96)80(139)111-48(11)73(132)105-40-66(126)108-49(12)75(134)117-60(90(149)150)27-22-32-104-93(99)100/h17-19,23-24,39,42-53,56-65,70-72,125H,20-22,25-38,40-41,94H2,1-16H3,(H,101,107)(H,105,132)(H,106,138)(H,108,126)(H,109,133)(H,110,137)(H,111,139)(H,112,141)(H,113,127)(H,114,135)(H,115,144)(H,116,140)(H,117,134)(H,118,143)(H,119,142)(H,120,146)(H,121,148)(H,122,145)(H,123,147)(H,124,136)(H,128,129)(H,130,131)(H,149,150)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t48-,49-,50-,51-,52-,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,70-,71-,72-/m0/s1
InChIKey
SRSWQMWUNOIPDH-QCDQIEFZSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)C)C)CCCNC(=N)N)CCC(=O)O)CC(C)C)C)CC(C)C)CC(C)C)Cc1nc[nH]c1
Isomeric Smiles
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)N)O
Calculated Properties
JChem
Acid pKa
2.9858184
H Acceptors
37
H Donor
34
LogD (pH = 5.5)
-17.780066
LogD (pH = 7.4)
-15.372388
Log P
-14.460567
Molar Refractivity
563.8528
Polarizability
207.9222
Polar Surface Area
925.43
Rotatable Bonds
69
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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