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Chemical ID: 5885468

CCOC(=O)c1ccc(cc1)NC(=O)N(CCOC)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C

Chemical ID:

5885468

Name [?]:

ethyl 4-[2-methoxyethyl-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]carbamoyl]aminobenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)N(CCOC)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C

InChi [?]:

InChI=1/C29H37N5O5/c1-7-39-27(36)21-12-14-22(15-13-21)30-28(37)33(16-17-38-6)19-26(35)31-25-18-24(29(3,4)5)32-34(25)23-11-9-8-10-20(23)2/h8-15,18H,7,16-17,19H2,1-6H3,(H,30,37)(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,35,37,38,39,19,2,32,31,33,30,7,11,8,10,16,17,25,20,34,6,9,29,26,24,21,4,13,36,12,23,27,15,28,22,5,14,18,3/E:(3,4,5)(12,13)(14,15)/rA:39nCCOCOCCCCCCNCONCCOCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;s17;s18;s15;s20;d21;s21;s23;d24;s25;d26;s24s27;s28;s29;d30;s31;d32;d29s33;s34;s26;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₇N₅O₅
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	15.0465
Area:	840.63
Solvation:	-5.96925
Coulombic:	-84.0694

Bond Count [?]

All:	41
Single:	30
Double:	11
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	535.635
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.72
LogP (Chemaxon):	4.79

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