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Chemical ID: 6022948

CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)C4CC4c5ccccc5

Chemical ID:

6022948

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isopropyl-2-phenyl-cyclopropane-1-carboxamide

SMILES [?]:

CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)C4CC4c5ccccc5

InChi [?]:

InChI=1/C28H30N2O4S/c1-19(2)30(28(32)24-14-23(24)21-7-4-3-5-8-21)17-27(31)29(16-22-9-6-12-35-22)15-20-10-11-25-26(13-20)34-18-33-25/h3-13,19,23-24H,14-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,33,32,34,22,31,35,21,11,12,23,15,28,9,19,5,17,2,10,30,20,29,27,13,14,6,25,8,4,7,26,18,16,24/E:(1,2)(4,5)(7,8)/rA:35cCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;s27;s27s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₂O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	2

ZAP Information [?]

Total:	11.2546
Area:	668.269
Solvation:	-5.45214
Coulombic:	-50.9528

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	490.615
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.87
LogP (Chemaxon):	4.27

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