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Chemical ID: 7021263

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)CCCNC(=O)c3ccccc3

Chemical ID:

7021263

Name [?]:

[4-(4-benzamidobutanoylaminoiminomethyl)-2-methoxy-phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

COc1ccc(cc1OC)C(=O)Oc2ccc(cc2OC)C=NNC(=O)CCCNC(=O)c3ccccc3

InChi [?]:

InChI=1/C28H29N3O7/c1-35-22-14-12-21(17-25(22)37-3)28(34)38-23-13-11-19(16-24(23)36-2)18-30-31-26(32)10-7-15-29-27(33)20-8-5-4-6-9-20/h4-6,8-9,11-14,16-18H,7,10,15H2,1-3H3,(H,29,33)(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,21,10,36,35,37,28,34,38,27,16,5,15,4,29,18,7,22,17,33,6,3,14,19,8,25,31,11,30,23,24,26,32,12,2,20,9,13/E:(5,6)(8,9)/rA:38nCOCCCCCCOCCOOCCCCCCOCCNNCOCCCNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;s30;d31;s31;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₃O₇
All Atoms:	67
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	10.761
Area:	838.263
Solvation:	-10.1956
Coulombic:	-80.4993

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	15
Chiral:	1
Rigid Segments:	12

Chemical Properties

Molecular Weight:	519.546
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.39
LogP (Chemaxon):	3.07

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value