Chemical ID: 5605958

C1Cc2c(sc(c2C(=O)N)NC(=O)COC(=O)C34CC5CC(C3)CC(C5)C4)C1
Chemical ID:
5605958
Name [?]:
(2-carbamoyl-4-thiabicyclo[3.3.0]octa-2,9-dien-3-yl)carbamoylmethyl adamantane-1-carboxylate
SMILES [?]:
C1Cc2c(sc(c2C(=O)N)NC(=O)COC(=O)C34CC5CC(C3)CC(C5)C4)C1
InChi [?]:
InChI=1/C21H26N2O4S/c22-18(25)17-14-2-1-3-15(14)28-19(17)23-16(24)10-27-20(26)21-7-11-4-12(8-21)6-13(5-11)9-21/h11-13H,1-10H2,(H2,22,25)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,28,21,24,26,23,19,27,14,22,20,25,3,4,12,7,8,6,16,18,10,11,13,9,17,15,5/E:(4,5,6)(7,8,9)(11,12,13)/rA:28nCCCCSCCCONNCOCOCOCCCCCCCCCCC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s8;s6;s11;d12;s12;s14;s15;d16;s16;s18;s19;s20;s21;s18s22;s22;s24;s20s25;s18s25;s1s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.7195
Area:595.806
Solvation:-4.17568
Coulombic:-64.9706
Bond Count [?]
All:32
Single:27
Double:5
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:402.508
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:2.4
LogP (Chemaxon):2.79

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