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Chemical ID: 3927967

CC1(C(=O)N(c2cc(ccc2O1)C(=O)N(CCc3ccccc3)Cc4ccccc4)CC(=O)Nc5ccccc5)C

Chemical ID:

3927967

Name [?]:

N-benzyl-8,8-dimethyl-9-oxo-N-phenethyl-10-(phenylcarbamoylmethyl)-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-triene-3-carboxamide

SMILES [?]:

CC1(C(=O)N(c2cc(ccc2O1)C(=O)N(CCc3ccccc3)Cc4ccccc4)CC(=O)Nc5ccccc5)C

InChi [?]:

InChI=1/C34H33N3O4/c1-34(2)33(40)37(24-31(38)35-28-16-10-5-11-17-28)29-22-27(18-19-30(29)41-34)32(39)36(23-26-14-8-4-9-15-26)21-20-25-12-6-3-7-13-25/h3-19,22H,20-21,23-24H2,1-2H3,(H,35,38)

InChi Info:

AuxInfo=1/1/N:1,41,21,28,38,20,22,27,29,37,39,19,23,26,30,36,40,9,10,17,16,7,24,31,18,25,8,35,6,11,32,13,3,2,34,15,5,33,14,4,12/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:41nCCCONCCCCCCOCONCCCCCCCCCCCCCCCCCONCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2s11;s8;d13;s13;s15;s16;s17;s18;d19;s20;d21;d18s22;s15;s24;s25;d26;s27;d28;d25s29;s5;s31;d32;s32;s34;s35;d36;s37;d38;d35s39;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₄H₃₃N₃O₄
All Atoms:	41
Heavy Atoms:	41
Chiral Atoms:	0

ZAP Information [?]

Total:	14.7503
Area:	791.067
Solvation:	-5.02633
Coulombic:	-67.4466

Bond Count [?]

All:	45
Single:	30
Double:	15
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	547.644
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.29
LogP (Chemaxon):	5.37

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