Molecule

ID:134163

General Information
Structure
MolImage
Molecular Formula
C₉₄H₁₄₈N₃₂O₃₁
Molecular Mass
2222.37672
Exact Mass
2221.09882612
Charge
0
InChI
InChI=1S/C94H148N32O31/c1-11-42(3)70(124-85(150)58(31-50-19-14-13-15-20-50)117-84(149)61(35-67(135)136)116-74(139)44(5)110-81(146)57(32-51-24-26-53(131)27-25-51)119-90(155)73(49(10)130)126-86(151)69(96)47(8)128)88(153)112-45(6)75(140)122-63(40-127)77(142)107-38-65(133)114-55(22-17-29-105-93(99)100)80(145)125-72(48(9)129)87(152)108-39-66(134)113-54(21-16-28-104-92(97)98)78(143)115-56(23-18-30-106-94(101)102)79(144)118-60(34-64(95)132)82(147)111-46(7)76(141)123-71(43(4)12-2)89(154)120-59(33-52-37-103-41-109-52)83(148)121-62(91(156)157)36-68(137)138/h13-15,19-20,24-27,37,41-49,54-63,69-73,127-131H,11-12,16-18,21-23,28-36,38-40,96H2,1-10H3,(H2,95,132)(H,103,109)(H,107,142)(H,108,152)(H,110,146)(H,111,147)(H,112,153)(H,113,134)(H,114,133)(H,115,143)(H,116,139)(H,117,149)(H,118,144)(H,119,155)(H,120,154)(H,121,148)(H,122,140)(H,123,141)(H,124,150)(H,125,145)(H,126,151)(H,135,136)(H,137,138)(H,156,157)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)
InChIKey
AXOXZJJMUVSZQY-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)Cc1[nH]cnc1)C(CC)C)C)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)C(O)C)CCCNC(=N)N)CO)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(C(O)C)N)Cc1ccc(cc1)O)C)CC(=O)O)Cc1ccccc1)C
Isomeric Smiles
CCC(C)C(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CO)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(C(C)O)NC(=O)C(C(C)O)N
Calculated Properties
JChem
Acid pKa
2.837058
H Acceptors
42
H Donor
39
LogD (pH = 5.5)
-22.998669
LogD (pH = 7.4)
-20.83174
Log P
-20.36098
Molar Refractivity
575.7709
Polarizability
212.29056
Polar Surface Area
1049.44
Rotatable Bonds
71
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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