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Chemical ID: 3981833

CCc1cccc(c1N2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4cc(c(c(c4)C)O)C)CC

Chemical ID:

3981833

Name [?]:

4-(carboxymethyl)-7-(2,6-diethylphenyl)-2-(4-hydroxy-3,5-dimethyl-phenyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid

SMILES [?]:

CCc1cccc(c1N2C(=O)C3C(NC(C3C2=O)(CC(=O)O)C(=O)O)c4cc(c(c(c4)C)O)C)CC

InChi [?]:

InChI=1/C27H30N2O7/c1-5-15-8-7-9-16(6-2)22(15)29-24(33)19-20(25(29)34)27(26(35)36,12-18(30)31)28-21(19)17-10-13(3)23(32)14(4)11-17/h7-11,19-21,28,32H,5-6,12H2,1-4H3,(H,30,31)(H,35,36)

InChi Info:

AuxInfo=1/1/N:1,36,32,34,2,35,5,4,6,31,27,19,30,28,3,7,26,20,12,16,13,8,29,10,17,23,15,14,9,21,22,33,11,18,24,25/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)(30,31)(35,36)/rA:36cCCCCCCCCNCOCCNCCCOCCOOCOOCCCCCCCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s15;s19;d20;s20;s15;d23;s23;s13;s26;d27;s28;d29;d26s30;s30;s29;s28;s7;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₀N₂O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	4

ZAP Information [?]

Total:	9.6984
Area:	656.344
Solvation:	-6.71021
Coulombic:	-99.0409

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	494.536
H-Bond Donors:	4
H-Bond Acceptors:	9
XLogP:	1.83
LogP (Chemaxon):	1.35

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