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Chemical ID: 5883172

CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)Nc3ccc(c(c3)C)C

Chemical ID:

5883172

Name [?]:

2-[butyl-[(3,4-dimethylphenyl)carbamoyl]amino]-N-[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide

SMILES [?]:

CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)Nc3ccc(c(c3)C)C

InChi [?]:

InChI=1/C29H39N5O2/c1-8-9-16-33(28(36)30-23-13-12-21(3)22(4)17-23)19-27(35)31-26-18-25(29(5,6)7)32-34(26)24-14-10-20(2)11-15-24/h10-15,17-18H,8-9,16,19H2,1-7H3,(H,30,36)(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,21,36,35,23,24,25,2,3,17,19,31,30,16,20,4,34,11,6,18,32,33,29,15,12,10,7,26,22,28,9,13,5,14,8,27/E:(5,6,7)(10,11)(14,15)/rA:36nCCCCNCCONCCCNNCCCCCCCCCCCCONCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s12;s22;s22;s22;s5;d26;s26;s28;s29;d30;s31;d32;d29s33;s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₉N₅O₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	15.9227
Area:	796.68
Solvation:	-3.99426
Coulombic:	-57.4216

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	489.652
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.98
LogP (Chemaxon):	7.21

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