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Chemical ID: 5890028

CC(C)CNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)CCC4CCCC4

Chemical ID:

5890028

Name [?]:

5-(3-cyclopentylpropanoylamino)-N-isobutyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-benzamide

SMILES [?]:

CC(C)CNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)CCC4CCCC4

InChi [?]:

InChI=1/C30H42N4O3/c1-22(2)21-31-30(36)25-20-24(32-29(35)15-12-23-8-4-5-9-23)13-14-26(25)33-16-18-34(19-17-33)27-10-6-7-11-28(27)37-3/h6-7,10-11,13-14,20,22-23H,4-5,8-9,12,15-19,21H2,1-3H3,(H,31,36)(H,32,35)

InChi Info:

AuxInfo=1/1/N:1,3,27,35,36,22,23,34,37,21,24,32,11,12,31,15,19,16,18,9,4,2,33,10,8,13,20,25,29,6,5,28,14,17,30,7,26/E:(1,2)(4,5)(8,9)(16,17)(18,19)/rA:37nCCCCNCOCCCCCCNCCNCCCCCCCCOCNCOCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s25;s26;s10;s28;d29;s29;s31;s32;s33;s34;s35;s33s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₄₂N₄O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7934
Area:	801.503
Solvation:	-6.24421
Coulombic:	-61.9401

Bond Count [?]

All:	40
Single:	32
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	506.68
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	6.39
LogP (Chemaxon):	5.49

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value