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Chemical ID: 5885007

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

Chemical ID:

5885007

Name [?]:

N-(2-dimethylaminoethyl)-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(CCN(C)C)C(=O)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C31H43N5O2/c1-22-12-10-11-13-25(22)36-27(20-26(33-36)31(5,6)7)32-28(37)21-35(19-18-34(8)9)29(38)23-14-16-24(17-15-23)30(2,3)4/h10-17,20H,18-19,21H2,1-9H3,(H,32,37)

InChi Info:

AuxInfo=1/1/N:1,36,37,38,14,15,16,25,26,4,5,3,6,30,34,31,33,23,22,10,20,2,29,32,7,11,9,18,27,35,13,17,12,24,21,8,19,28/E:(2,3,4)(5,6,7)(8,9)(14,15)(16,17)/rA:38nCCCCCCCNCCCNCCCCNCOCNCCNCCCOCCCCCCCCCC/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;s32;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₄₃N₅O₂
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	15.995
Area:	808.49
Solvation:	-4.21729
Coulombic:	-50.4108

Bond Count [?]

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

Chemical Properties

Molecular Weight:	517.706
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.73
LogP (Chemaxon):	6.27

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