Molecule

ID:130511

General Information
Structure
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Molecular Formula
C₆₅H₉₀N₁₄O₁₉S₂
Molecular Mass
1435.6225
Exact Mass
1434.59480873
Charge
0
InChI
InChI=1S/C65H90N14O19S2/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98)/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+/m1/s1
InChIKey
QVFLVLMYXXNJDT-CSBVGUNJSA-N
Canonic Smiles
NCCCC[C@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)Cc1c[nH]c2c1cccc2
Isomeric Smiles
[C@@H]1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCCN)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)NC(=O)[C@H](NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)Cc1ccccc1)[C@H](O)C
Calculated Properties
JChem
Acid pKa
1.3699896
H Acceptors
24
H Donor
17
LogD (pH = 5.5)
-10.935261
LogD (pH = 7.4)
-14.307879
Log P
-9.009998
Molar Refractivity
364.8328
Polarizability
143.80193
Polar Surface Area
497.46
Rotatable Bonds
26
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
No Data Available
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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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