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Chemical ID: 5898798

CCC(C)NC(=O)c1cc(ccc1N2CCc3ccccc3C2)NC(=O)C4CCCCC4

Chemical ID:

5898798

Name [?]:

5-cyclohexylcarbonylamino-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-sec-butyl-benzamide

SMILES [?]:

CCC(C)NC(=O)c1cc(ccc1N2CCc3ccccc3C2)NC(=O)C4CCCCC4

InChi [?]:

InChI=1/C27H35N3O2/c1-3-19(2)28-27(32)24-17-23(29-26(31)21-10-5-4-6-11-21)13-14-25(24)30-16-15-20-9-7-8-12-22(20)18-30/h7-9,12-14,17,19,21H,3-6,10-11,15-16,18H2,1-2H3,(H,28,32)(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,4,2,30,29,31,19,20,18,28,32,21,11,12,16,15,9,23,3,17,27,22,10,8,13,25,6,5,24,14,26,7/E:(5,6)(10,11)/rA:32cCCCCNCOCCCCCCNCCCCCCCCCNCOCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;s10;s24;d25;s25;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	13.1305
Area:	686.209
Solvation:	-4.0247
Coulombic:	-49.1156

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	433.586
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.6
LogP (Chemaxon):	5.39

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