Chemical ID: 5861377

CCOC(=O)COc1ccc(cc1OC)C=NNC(=O)C(C(C)C)NC(=O)c2ccc3c(c2)OCO3
Chemical ID:
5861377
Name [?]:
ethyl 2-[4-[(2-benzo[1,3]dioxol-5-ylcarbonylamino-3-methyl-butanoyl)aminoiminomethyl]-2-methoxy-phenoxy]acetate
SMILES [?]:
CCOC(=O)COc1ccc(cc1OC)C=NNC(=O)C(C(C)C)NC(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C25H29N3O8/c1-5-33-22(29)13-34-18-8-6-16(10-20(18)32-4)12-26-28-25(31)23(15(2)3)27-24(30)17-7-9-19-21(11-17)36-14-35-19/h6-12,15,23H,5,13-14H2,1-4H3,(H,27,30)(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,23,24,15,2,10,29,9,30,12,33,16,6,35,22,11,28,8,31,13,32,4,21,26,19,17,25,18,5,27,20,14,3,7,36,34/E:(2,3)/rA:36cCCOCOCOCCCCCCOCCNNCOCCCCNCOCCCCCCOCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s11;w16;s17;s18;d19;s19;s21;s22;s22;s21;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29N3O8
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:8.6597
Area:760.692
Solvation:-10.3576
Coulombic:-88.6847
Bond Count [?]
All:38
Single:28
Double:10
Rotors:14
Chiral:1
Rigid Segments:11
Chemical Properties
Molecular Weight:499.513
H-Bond Donors:2
H-Bond Acceptors:11
XLogP:3.79
LogP (Chemaxon):2.67

Name Annotations

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Descriptor Annotations

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