Molecule

ID:131361

General Information
Structure
MolImage
Molecular Formula
C₉₃H₁₅₉N₃₅O₂₄
Molecular Mass
2151.47766
Exact Mass
2150.22972114
Charge
0
InChI
InChI=1S/C93H159N35O24/c1-47(2)39-62(122-74(135)50(7)113-70(132)45-111-77(138)55(24-12-15-33-94)116-78(139)58(27-19-37-109-92(103)104)115-75(136)51(8)114-84(145)63(40-52-21-10-9-11-22-52)123-76(137)54(97)23-18-36-108-91(101)102)85(146)118-59(28-20-38-110-93(105)106)79(140)119-60(29-31-67(98)129)82(143)117-56(25-13-16-34-95)80(141)124-65(42-68(99)130)87(148)128-73(49(5)6)89(150)125-64(41-53-44-107-46-112-53)86(147)120-61(30-32-71(133)134)83(144)127-72(48(3)4)88(149)121-57(26-14-17-35-96)81(142)126-66(90(151)152)43-69(100)131/h9-11,21-22,44,46-51,54-66,72-73H,12-20,23-43,45,94-97H2,1-8H3,(H2,98,129)(H2,99,130)(H2,100,131)(H,107,112)(H,111,138)(H,113,132)(H,114,145)(H,115,136)(H,116,139)(H,117,143)(H,118,146)(H,119,140)(H,120,147)(H,121,149)(H,122,135)(H,123,137)(H,124,141)(H,125,150)(H,126,142)(H,127,144)(H,128,148)(H,133,134)(H,151,152)(H4,101,102,108)(H4,103,104,109)(H4,105,106,110)/t50-,51-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-/m0/s1
InChIKey
NHCJMYZDRROLEW-OFXZVSIYSA-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)O)CC(=O)N)CCCCN)C(C)C)CCC(=O)O)Cc1nc[nH]c1)C(C)C)CC(=O)N)NC(=O)[C@@H](NC(=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](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)Cc1ccccc1)C)CCCNC(=N)N)CCCCN)C)CC(C)C)CCCNC(=N)N)CCC(=O)N
Isomeric Smiles
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N
Calculated Properties
JChem
Acid pKa
3.078961
H Acceptors
38
H Donor
36
LogD (pH = 5.5)
-28.335848
LogD (pH = 7.4)
-27.0609
Log P
-17.298712
Molar Refractivity
574.6712
Polarizability
212.4926
Polar Surface Area
1017.03
Rotatable Bonds
77
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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