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Chemical ID: 3982137

CCc1cccc(c1N2C(=O)C3C(NC(C3C2=O)(C(C)CC)C(=O)O)c4cccc5c4cccc5)CC

Chemical ID:

3982137

Name [?]:

7-(2,6-diethylphenyl)-2-(1-naphthyl)-6,8-dioxo-4-sec-butyl-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid

SMILES [?]:

CCc1cccc(c1N2C(=O)C3C(NC(C3C2=O)(C(C)CC)C(=O)O)c4cccc5c4cccc5)CC

InChi [?]:

InChI=1/C31H34N2O4/c1-5-18(4)31(30(36)37)25-24(26(32-31)23-17-11-15-21-12-8-9-16-22(21)23)28(34)33(29(25)35)27-19(6-2)13-10-14-20(27)7-3/h8-18,24-26,32H,5-7H2,1-4H3,(H,36,37)

InChi Info:

AuxInfo=1/1/N:22,1,37,20,21,2,36,34,33,5,28,35,4,6,29,32,27,19,3,7,30,31,26,12,16,13,8,10,17,23,15,14,9,11,18,24,25/E:(2,3)(6,7)(13,14)(19,20)(36,37)/rA:37cCCCCCCCCNCOCCNCCCOCCCCCOOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s15;s19;s19;s21;s15;d23;s23;s13;s26;d27;s28;d29;d26s30;s31;d32;s33;s30d34;s7;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₄N₂O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	5

ZAP Information [?]

Total:	11.5697
Area:	654.839
Solvation:	-4.80129
Coulombic:	-61.7531

Bond Count [?]

All:	41
Single:	30
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	498.613
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.16
LogP (Chemaxon):	3.63

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