tert-butyl N-[4-[(6S,9R,12S)-2,5,8,11,14-pentakis(oxidanylidene)-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]butyl]carbamate

Systemtic Name: tert-butyl N-[4-[(6S,9R,12S)-2,5,8,11,14-pentakis(oxidanylidene)-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]butyl]carbamate Openeye Name: tert-butyl N-[4-[(6S,9R,12S)-6-isopropyl-2,5,8,11,14-pentaoxo-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]butyl]carbamate CAS Name: N-[4-[(6S,9R,12S)-16-[(E)-4-mercaptobut-1-enyl]-9-(mercaptomethyl)-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]butyl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[4-[(6S,9R,12S)-2,5,8,11,14-pentaoxo-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]butyl]carbamate Traditional Name: N-[4-[(6S,9R,12S)-6-isopropyl-2,5,8,11,14-pentaketo-16-[(E)-4-mercaptobut-1-enyl]-9-(mercaptomethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-12-yl]butyl]carbamic acid tert-butyl ester Formula: C28H47N5O8S2 MolecularWeight: 645.83148

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NCC(=O)OC(CC(=O)NC(C(=O)NC(C(=O)N1)CS)CCCCNC(=O)OC(C)(C)C)C=CCCS

Isomeric SMILES

CC(C)[C@H]1C(=O)NCC(=O)OC(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CS)CCCCNC(=O)OC(C)(C)C)/C=C/CCS

InChI

InChI=1S/C28H47N5O8S2/c1-17(2)23-26(38)30-15-22(35)40-18(10-7-9-13-42)14-21(34)31-19(24(36)32-20(16-43)25(37)33-23)11-6-8-12-29-27(39)41-28(3,4)5/h7,10,17-20,23,42-43H,6,8-9,11-16H2,1-5H3,(H,29,39)(H,30,38)(H,31,34)(H,32,36)(H,33,37)/b10-7+/t18?,19-,20-,23-/m0/s1