ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3906278

CCc1ccc(cc1)N(C(c2ccc(cc2)N3CCOCC3)C(=O)NC4CCCC4)C(=O)c5ccco5

Chemical ID:

3906278

Name [?]:

N-[cyclopentylcarbamoyl-(4-morpholinophenyl)-methyl]-N-(4-ethylphenyl)-furan-2-carboxamide

SMILES [?]:

CCc1ccc(cc1)N(C(c2ccc(cc2)N3CCOCC3)C(=O)NC4CCCC4)C(=O)c5ccco5

InChi [?]:

InChI=1/C30H35N3O4/c1-2-22-9-13-26(14-10-22)33(30(35)27-8-5-19-37-27)28(29(34)31-24-6-3-4-7-24)23-11-15-25(16-12-23)32-17-20-36-21-18-32/h5,8-16,19,24,28H,2-4,6-7,17-18,20-21H2,1H3,(H,31,34)

InChi Info:

AuxInfo=1/1/N:1,2,28,29,35,27,30,34,4,8,12,16,5,7,13,15,18,22,36,19,21,3,11,26,14,6,33,10,23,31,25,17,9,24,32,20,37/E:(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/rA:37cCCCCCCCCNCCCCCCCNCCOCCCONCCCCCCOCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;s20;s17s21;s10;d23;s23;s25;s26;s27;s28;s26s29;s9;d31;s31;d33;s34;d35;s33s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₅N₃O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.4951
Area:	711.165
Solvation:	-5.28406
Coulombic:	-64.0504

Bond Count [?]

All:	41
Single:	31
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	501.617
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.55
LogP (Chemaxon):	4.69

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