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Chemical ID: 5883929

Cc1ccc(c(c1)C)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CC(C)C)C(=O)c3ccc(cc3OC)OC

Chemical ID:

5883929

Name [?]:

N-[[2-(2,4-dimethylphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-isobutyl-2,4-dimethoxy-benzamide

SMILES [?]:

Cc1ccc(c(c1)C)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CC(C)C)C(=O)c3ccc(cc3OC)OC

InChi [?]:

InChI=1/C30H40N4O4/c1-19(2)17-33(29(36)23-12-11-22(37-8)15-25(23)38-9)18-28(35)31-27-16-26(30(5,6)7)32-34(27)24-13-10-20(3)14-21(24)4/h10-16,19H,17-18H2,1-9H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:25,26,1,8,15,16,17,38,36,3,31,30,4,7,33,11,23,21,24,2,6,32,29,5,34,12,10,19,27,14,18,13,22,9,20,28,37,35/E:(1,2)(5,6,7)/rA:38nCCCCCCCCNCCCNCCCCNCOCNCCCCCOCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;s14;s14;s10;s18;d19;s19;s21;s22;s23;s24;s24;s22;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:	12.5496
Area:	795.412
Solvation:	-7.33568
Coulombic:	-56.7492

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	520.663
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.4
LogP (Chemaxon):	5.84

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value