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Chemical ID: 6023191

CC(C)(C)CC(=O)N(CC1CCCO1)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4

Chemical ID:

6023191

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-3,3-dimethyl-N-(tetrahydrofuran-2-ylmethyl)butanamide

SMILES [?]:

CC(C)(C)CC(=O)N(CC1CCCO1)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4cccs4

InChi [?]:

InChI=1/C26H34N2O5S/c1-26(2,3)13-24(29)28(15-20-6-4-10-31-20)17-25(30)27(16-21-7-5-11-34-21)14-19-8-9-22-23(12-19)33-18-32-22/h5,7-9,11-12,20H,4,6,10,13-18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,12,32,11,31,21,22,13,33,25,5,19,9,29,15,27,20,10,30,23,24,6,16,2,18,8,7,17,14,28,26,34/E:(1,2,3)/rA:34cCCCCCCONCCCCCOCCONCCCCCCCOCOCCCCCS/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s12;s10s13;s8;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s18;s29;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₄N₂O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5435
Area:	718.912
Solvation:	-6.42931
Coulombic:	-57.8334

Bond Count [?]

All:	37
Single:	30
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	486.625
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.69
LogP (Chemaxon):	3.3

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