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Chemical ID: 5882668

CCCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)CCC(=O)OCC

Chemical ID:

5882668

Name [?]:

ethyl 4-[[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl-pentyl-amino]-4-oxo-butanoate

SMILES [?]:

CCCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)CCC(=O)OCC

InChi [?]:

InChI=1/C27H40N4O5/c1-7-9-10-17-30(25(33)15-16-26(34)36-8-2)19-24(32)28-23-18-22(27(3,4)5)29-31(23)20-11-13-21(35-6)14-12-20/h11-14,18H,7-10,15-17,19H2,1-6H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,36,25,26,27,23,2,35,3,4,17,21,18,20,30,31,5,12,7,16,19,13,11,8,28,32,24,10,14,6,15,9,29,33,22,34/E:(3,4,5)(11,12)(13,14)/rA:36nCCCCCNCCONCCCNNCCCCCCOCCCCCCOCCCOOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s13;s24;s24;s24;s6;d28;s28;s30;s31;d32;s32;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₄₀N₄O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.6995
Area:	827.458
Solvation:	-5.98694
Coulombic:	-66.4243

Bond Count [?]

All:	37
Single:	29
Double:	8
Rotors:	17
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	500.63
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.06
LogP (Chemaxon):	3.98

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value