Molecule

ID:132778

General Information
Structure
MolImage
Molecular Formula
C₆₄H₈₅N₁₃O₁₈S₂
Molecular Mass
1388.566
Exact Mass
1387.55769495
Charge
0
InChI
InChI=1S/C64H85N13O18S2/c1-33(2)52(64(94)95)75-61(91)48-32-97-96-31-47(73-59(89)46(29-51(82)83)72-62(92)49-17-11-25-77(49)63(93)53(34(3)78)76-54(84)40(66)22-23-50(80)81)60(90)70-43(26-35-12-5-4-6-13-35)56(86)71-45(28-37-30-67-41-15-8-7-14-39(37)41)58(88)68-42(16-9-10-24-65)55(85)69-44(57(87)74-48)27-36-18-20-38(79)21-19-36/h4-8,12-15,18-21,30,33-34,40,42-49,52-53,67,78-79H,9-11,16-17,22-29,31-32,65-66H2,1-3H3,(H,68,88)(H,69,85)(H,70,90)(H,71,86)(H,72,92)(H,73,89)(H,74,87)(H,75,91)(H,76,84)(H,80,81)(H,82,83)(H,94,95)/t34-,40+,42+,43+,44+,45+,46+,47+,48+,49+,52+,53+/m1/s1
InChIKey
HFNHAPQMXICKCF-USJMABIRSA-N
Canonic Smiles
NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)O)N)CC(=O)O)Cc1c[nH]c2c1cccc2
Isomeric Smiles
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCCN)Cc1ccc(cc1)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O
Calculated Properties
JChem
Acid pKa
2.9760048
H Acceptors
20
H Donor
17
LogD (pH = 5.5)
-8.055638
LogD (pH = 7.4)
-9.7642565
Log P
-6.8739634
Molar Refractivity
351.0581
Polarizability
138.66672
Polar Surface Area
502.4
Rotatable Bonds
27
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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