ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5885031

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCC(C)C)C(=O)c3ccc(cc3OC)OC

Chemical ID:

5885031

Name [?]:

N-isopentyl-2,4-dimethoxy-N-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide

SMILES [?]:

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCC(C)C)C(=O)c3ccc(cc3OC)OC

InChi [?]:

InChI=1/C30H40N4O4/c1-20(2)15-16-33(29(36)23-14-13-22(37-7)17-25(23)38-8)19-28(35)31-27-18-26(30(4,5)6)32-34(27)24-12-10-9-11-21(24)3/h9-14,17-18,20H,15-16,19H2,1-8H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:25,26,1,14,15,16,38,36,4,5,3,6,31,30,23,22,33,10,20,24,2,32,29,7,34,11,9,18,27,13,17,12,21,8,19,28,37,35/E:(1,2)(4,5,6)/rA:38nCCCCCCCNCCCNCCCCNCOCNCCCCCCOCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s24;s24;s21;d27;s27;s29;d30;s31;d32;d29s33;s34;s35;s32;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₄₀N₄O₄
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7829
Area:	803.718
Solvation:	-7.31004
Coulombic:	-57.2857

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	520.663
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.74
LogP (Chemaxon):	5.7

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