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Chemical ID: 6023049

COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)CCC4CCCC4

Chemical ID:

6023049

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-3-cyclopentyl-N-(2-methoxyethyl)propanamide

SMILES [?]:

COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)CCC4CCCC4

InChi [?]:

InChI=1/C26H34N2O5S/c1-31-13-12-27(25(29)11-9-20-5-2-3-6-20)18-26(30)28(17-22-7-4-14-34-22)16-21-8-10-23-24(15-21)33-19-32-23/h4,7-8,10,14-15,20H,2-3,5-6,9,11-13,16-19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,32,33,23,31,34,22,12,29,13,28,4,3,24,16,10,20,6,18,30,11,21,14,15,26,7,5,9,27,8,2,19,17,25/E:(2,3)(5,6)/rA:34nCOCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s5;d26;s26;s28;s29;s30;s31;s32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₄N₂O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9275
Area:	730.771
Solvation:	-6.34177
Coulombic:	-58.1473

Bond Count [?]

All:	37
Single:	30
Double:	7
Rotors:	14
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	486.625
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.91
LogP (Chemaxon):	3.16

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

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

Chemical Mix	Source	External ID	Descriptor	Value