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Chemical ID: 3980485

CCCOc1ccc(cc1)C2C3C(C(=O)N(C3=O)Cc4ccccc4)C(N2)(Cc5ccccc5)C(=O)O

Chemical ID:

3980485

Name [?]:

3,6-dibenzyl-2,4-dioxo-8-(4-propoxyphenyl)-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid

SMILES [?]:

CCCOc1ccc(cc1)C2C3C(C(=O)N(C3=O)Cc4ccccc4)C(N2)(Cc5ccccc5)C(=O)O

InChi [?]:

InChI=1/C30H30N2O5/c1-2-17-37-23-15-13-22(14-16-23)26-24-25(28(34)32(27(24)33)19-21-11-7-4-8-12-21)30(31-26,29(35)36)18-20-9-5-3-6-10-20/h3-16,24-26,31H,2,17-19H2,1H3,(H,35,36)

InChi Info:

AuxInfo=1/1/N:1,2,32,23,31,33,22,24,30,34,21,25,7,9,6,10,3,28,19,29,20,8,5,12,13,11,17,14,35,26,27,16,18,15,36,37,4/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(35,36)/rA:37cCCCOCCCCCCCCCCONCOCCCCCCCCNCCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s14;s12s16;d17;s16;s19;s20;d21;s22;d23;d20s24;s13;s11s26;s26;s28;s29;d30;s31;d32;d29s33;s26;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₀N₂O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	4

ZAP Information [?]

Total:	12.0403
Area:	727.76
Solvation:	-6.15366
Coulombic:	-68.9463

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	498.57
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.57
LogP (Chemaxon):	1.97

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