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Chemical ID: 5920788

Cc1ccc(cc1)C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4c(ccs4)C)C5CC5

Chemical ID:

5920788

Name [?]:

N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-cyclopropyl-4-methyl-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc4c(ccs4)C)C5CC5

InChi [?]:

InChI=1/C27H28N2O4S/c1-18-3-6-21(7-4-18)27(31)29(22-8-9-22)16-26(30)28(15-25-19(2)11-12-34-25)14-20-5-10-23-24(13-20)33-17-32-23/h3-7,10-13,22H,8-9,14-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,31,3,7,17,4,6,33,34,18,28,29,21,15,25,11,23,2,27,16,5,32,19,20,26,12,8,14,10,13,9,24,22,30/E:(3,4)(6,7)(8,9)/rA:34nCCCCCCCCONCCONCCCCCCCOCOCCCCCSCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s14;s25;d26;s27;d28;s26s29;s27;s10;s32;s32s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4524
Area:	649.4
Solvation:	-4.78256
Coulombic:	-51.9318

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	476.588
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.25
LogP (Chemaxon):	4.34

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