U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C25H36N2O5S2
Molecular Weight 508.694
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-METHYLETHYL (8S)-7-((2S)-2-(((1S)-1-(ETHOXYCARBONYL)-3-PHENYLPROPYL)AMINO)PROPANOYL)-1,4-DITHIA-7-AZASPIRO(4.4)NONANE-8-CARBOXYLATE

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)OC(C)C)SCCS3

InChI

InChIKey=KXGPCQDIPFHFIU-JBACZVJFSA-N
InChI=1S/C25H36N2O5S2/c1-5-31-23(29)20(12-11-19-9-7-6-8-10-19)26-18(4)22(28)27-16-25(33-13-14-34-25)15-21(27)24(30)32-17(2)3/h6-10,17-18,20-21,26H,5,11-16H2,1-4H3/t18-,20-,21-/m0/s1

HIDE SMILES / InChI

Molecular Formula C25H36N2O5S2
Molecular Weight 508.694
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
G4S3MD65F4
Record Status Validated (UNII)
Record Version