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Chemical ID: 4561830
Chemical ID:
4561830
Name [?]:
2-[2-[3-(4-benzyloxyphenyl)-2-tert-butoxycarbonylamino-propanoyl]aminopropanoylamino]hexanoic acid
SMILES [?]:
CCCCC(C(=O)O)NC(=O)C(C)NC(=O)C(Cc1ccc(cc1)OCc2ccccc2)NC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C30H41N3O7/c1-6-7-13-24(28(36)37)32-26(34)20(2)31-27(35)25(33-29(38)40-30(3,4)5)18-21-14-16-23(17-15-21)39-19-22-11-9-8-10-12-22/h8-12,14-17,20,24-25H,6-7,13,18-19H2,1-5H3,(H,31,35)(H,32,34)(H,33,38)(H,36,37)
InChi Info:
AuxInfo=1/1/N:1,13,38,39,40,2,3,30,29,31,28,32,4,20,24,21,23,18,26,12,19,27,22,5,17,10,15,6,34,37,14,9,33,11,16,7,8,35,25,36/E:(3,4,5)(9,10)(11,12)(14,15)(16,17)(36,37)/rA:40cCCCCCCOONCOCCNCOCCCCCCCCOCCCCCCCNCOOCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s5;s9;d10;s10;s12;s12;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;d28;s29;d30;d27s31;s17;s33;d34;s34;s36;s37;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H41N3O7 |
All Atoms: | 40 |
Heavy Atoms: | 40 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 15.0927 |
Area: | 874.312 |
Solvation: | -6.76509 |
Coulombic: | -112.447 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 19 |
Chiral: | 0 |
Rigid Segments: | 13 |
Chemical Properties
Molecular Weight: | 555.663 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 10 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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