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Chemical ID: 5884992

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCOC)C(=O)c3ccc(cc3)C(C)(C)C

Chemical ID:

5884992

Name [?]:

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

SMILES [?]:

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCOC)C(=O)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C30H40N4O3/c1-21-11-9-10-12-24(21)34-26(19-25(32-34)30(5,6)7)31-27(35)20-33(17-18-37-8)28(36)22-13-15-23(16-14-22)29(2,3)4/h9-16,19H,17-18,20H2,1-8H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,35,36,37,14,15,16,25,4,5,3,6,29,33,30,32,22,23,10,20,2,28,31,7,11,9,18,26,34,13,17,12,21,8,19,27,24/E:(2,3,4)(5,6,7)(13,14)(15,16)/rA:37nCCCCCCCNCCCNCCCCNCOCNCCOCCOCCCCCCCCCC/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;s21;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₄₀N₄O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3827
Area:	773.76
Solvation:	-5.96127
Coulombic:	-51.963

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	504.664
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.68
LogP (Chemaxon):	6.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value