Chemical ID: 6647502

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)CNC(=O)c3cccc(c3)C
Chemical ID:
6647502
Name [?]:
[2-methoxy-4-[[2-(3-methylbenzoyl)aminoacetyl]aminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)CNC(=O)c3cccc(c3)C
InChi [?]:
InChI=1/C29H31N3O6/c1-4-5-15-37-24-12-10-22(11-13-24)29(35)38-25-14-9-21(17-26(25)36-3)18-31-32-27(33)19-30-28(34)23-8-6-7-20(2)16-23/h6-14,16-18H,4-5,15,19H2,1-3H3,(H,30,34)(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,38,22,2,3,34,35,33,17,8,10,7,11,16,4,37,19,23,28,36,18,9,32,6,15,20,26,30,12,29,24,25,27,31,13,21,5,14/E:(10,11)(12,13)/rA:38nCCCCOCCCCCCCOOCCCCCCOCCNNCOCNCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;w23;s24;s25;d26;s26;s28;s29;d30;s30;s32;d33;s34;d35;d32s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H31N3O6
All Atoms:38
Heavy Atoms:38
Chiral Atoms:0
ZAP Information [?]
Total:13.6038
Area:836.059
Solvation:-7.29763
Coulombic:-76.4388
Bond Count [?]
All:40
Single:27
Double:13
Rotors:15
Chiral:1
Rigid Segments:11
Chemical Properties
Molecular Weight:517.573
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:6.02
LogP (Chemaxon):4.57

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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