Chemical ID: 6883174

Cc1c2c(ncn(c2=O)CC(=O)Nc3c(cccc3C(C)C)C(C)C)sc1C(=O)OCC(C)C
Chemical ID:
6883174
Name [?]:
isobutyl 3-[(2,6-diisopropylphenyl)carbamoylmethyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)Nc3c(cccc3C(C)C)C(C)C)sc1C(=O)OCC(C)C
InChi [?]:
InChI=1/C26H33N3O4S/c1-14(2)12-33-26(32)23-17(7)21-24(34-23)27-13-29(25(21)31)11-20(30)28-22-18(15(3)4)9-8-10-19(22)16(5)6/h8-10,13-16H,11-12H2,1-7H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:33,34,21,22,24,25,1,17,18,16,10,31,6,32,20,23,2,19,15,11,3,14,27,4,8,28,5,13,7,12,9,29,30,26/E:(1,2)(3,4,5,6)(9,10)(15,16)(18,19)/rA:34nCCCCNCNCOCCONCCCCCCCCCCCCSCCOOCCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s20;s15;s23;s23;s4;d2s26;s27;d28;s28;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H33N3O4S
All Atoms:67
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:13.9654
Area:724.929
Solvation:-4.15782
Coulombic:-63.2753
Bond Count [?]
All:36
Single:27
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:483.624
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.06
LogP (Chemaxon):4.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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