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Chemical ID: 6523819

c1ccc(cc1)COC(=O)CC(C(=O)OCc2ccccc2)NC(=O)Nc3ccccc3

Chemical ID:

6523819

Name [?]:

dibenzyl 2-(phenylcarbamoylamino)butanedioate

SMILES [?]:

c1ccc(cc1)COC(=O)CC(C(=O)OCc2ccccc2)NC(=O)Nc3ccccc3

InChi [?]:

InChI=1/C25H24N2O5/c28-23(31-17-19-10-4-1-5-11-19)16-22(24(29)32-18-20-12-6-2-7-13-20)27-25(30)26-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H2,26,27,30)

InChi Info:

AuxInfo=1/1/N:1,20,30,2,6,19,21,29,31,3,5,18,22,28,32,11,7,16,4,17,27,12,9,13,24,26,23,10,14,25,8,15/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:32cCCCCCCCOCOCCCOOCCCCCCCNCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	13.0104
Area:	705.698
Solvation:	-4.63201
Coulombic:	-74.4822

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	432.469
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.0
LogP (Chemaxon):	4.42

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value