ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5892964

c1ccc(cc1)CCC(=O)Nc2ccc(c(c2)C(=O)NCC3CCCO3)N4CCCC4

Chemical ID:

5892964

Name [?]:

5-(3-phenylpropanoylamino)-2-pyrrolidin-1-yl-N-(tetrahydrofuran-2-ylmethyl)benzamide

SMILES [?]:

c1ccc(cc1)CCC(=O)Nc2ccc(c(c2)C(=O)NCC3CCCO3)N4CCCC4

InChi [?]:

InChI=1/C25H31N3O3/c29-24(13-10-19-7-2-1-3-8-19)27-20-11-12-23(28-14-4-5-15-28)22(17-20)25(30)26-18-21-9-6-16-31-21/h1-3,7-8,11-12,17,21H,4-6,9-10,13-16,18H2,(H,26,30)(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,6,29,30,24,3,5,23,7,13,14,8,28,31,25,17,21,4,12,22,16,15,9,18,20,11,27,10,19,26/E:(2,3)(4,5)(7,8)(14,15)/rA:31cCCCCCCCCCONCCCCCCCONCCCCCONCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s20;s21;s22;s23;s24;s22s25;s15;s27;s28;s29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₃O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	11.7668
Area:	684.242
Solvation:	-5.33929
Coulombic:	-55.6172

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	421.532
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.45
LogP (Chemaxon):	3.33

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