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Chemical ID: 6042022

CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)NC(C)CCCN(CC)CC

Chemical ID:

6042022

Name [?]:

N-(4-diethylamino-1-methyl-butyl)-4-[8-(1,1-dimethylpropyl)-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl]-butanamide

SMILES [?]:

CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)NC(C)CCCN(CC)CC

InChi [?]:

InChI=1/C26H43N3O3/c1-7-26(5,6)21-14-15-23-22(18-21)29(25(31)19-32-23)17-11-13-24(30)27-20(4)12-10-16-28(8-2)9-3/h14-15,18,20H,7-13,16-17,19H2,1-6H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,30,32,24,4,5,2,29,31,26,18,25,19,7,8,27,17,11,15,23,6,10,9,20,13,3,22,28,12,21,14,16/E:(2,3)(5,6)(8,9)/rA:32cCCCCCCCCCCCNCOCOCCCCONCCCCCNCCCC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;s18;s19;d20;s20;s22;s23;s23;s25;s26;s27;s28;s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₄₃N₃O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	14.5143
Area:	757.443
Solvation:	-4.42179
Coulombic:	-51.166

Bond Count [?]

All:	33
Single:	28
Double:	5
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	445.638
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.74
LogP (Chemaxon):	3.56

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