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Chemical ID: 5914821

COCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)CCc3ccccc3

Chemical ID:

5914821

Name [?]:

N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-(2-methoxyethyl)-3-phenyl-propanamide

SMILES [?]:

COCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)CCc3ccccc3

InChi [?]:

InChI=1/C29H36N2O5S/c1-34-18-17-31(28(32)14-12-23-8-5-4-6-9-23)22-29(33)30(21-25-10-7-19-37-25)16-15-24-11-13-26(35-2)27(20-24)36-3/h4-11,13,19-20H,12,14-18,21-22H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,19,35,34,36,25,33,37,24,13,31,14,30,11,10,4,3,26,17,22,6,32,12,23,15,16,28,7,9,5,29,8,2,20,18,27/E:(5,6)(8,9)/rA:37nCOCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₆N₂O₅S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7805
Area:	812.705
Solvation:	-8.53714
Coulombic:	-56.6192

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	17
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	524.673
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.88
LogP (Chemaxon):	3.42

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