ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5892952

c1cc(c(cc1NC(=O)C2CCCCC2)C(=O)NCC3CCCO3)N4CCCC4

Chemical ID:

5892952

Name [?]:

5-cyclohexylcarbonylamino-2-pyrrolidin-1-yl-N-(tetrahydrofuran-2-ylmethyl)benzamide

SMILES [?]:

c1cc(c(cc1NC(=O)C2CCCCC2)C(=O)NCC3CCCO3)N4CCCC4

InChi [?]:

InChI=1/C23H33N3O3/c27-22(17-7-2-1-3-8-17)25-18-10-11-21(26-12-4-5-13-26)20(15-18)23(28)24-16-19-9-6-14-29-19/h10-11,15,17,19H,1-9,12-14,16H2,(H,24,28)(H,25,27)

InChi Info:

AuxInfo=1/1/N:13,12,14,27,28,22,11,15,21,1,2,26,29,23,5,19,10,6,20,4,3,8,16,18,7,25,9,17,24/E:(2,3)(4,5)(7,8)(12,13)/rA:29cCCCCCCNCOCCCCCCCONCCCCCONCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s4;d16;s16;s18;s19;s20;s21;s22;s20s23;s3;s25;s26;s27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₃N₃O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.0118
Area:	641.062
Solvation:	-5.01479
Coulombic:	-55.1424

Bond Count [?]

All:	32
Single:	27
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	399.527
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.66
LogP (Chemaxon):	2.97

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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