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Chemical ID: 5914699

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

Chemical ID:

5914699

Name [?]:

N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-isopropyl-heptanamide

SMILES [?]:

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

InChi [?]:

InChI=1/C27H40N2O4S/c1-6-7-8-9-12-26(30)29(21(2)3)20-27(31)28(19-23-11-10-17-34-23)16-15-22-13-14-24(32-4)25(18-22)33-5/h10-11,13-14,17-18,21H,6-9,12,15-16,19-20H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,33,34,25,23,2,3,4,5,29,28,6,17,18,15,14,30,21,26,10,32,16,27,19,20,7,11,13,9,8,12,24,22,31/E:(2,3)/rA:34nCCCCCCCONCCONCCCCCCCCOCOCCCCCCSCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s13;s26;d27;s28;d29;s27s30;s9;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₄₀N₂O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3701
Area:	783.131
Solvation:	-7.20821
Coulombic:	-48.2806

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	17
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	488.684
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.78
LogP (Chemaxon):	4.31

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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