N-[1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-oxidanyl-1-phenyl-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamothioate

Systemtic Name: N-[1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-oxidanyl-1-phenyl-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamothioate Openeye Name: N-[1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-1-benzyl-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]-N-[(2-isopropylthiazol-4-yl)methyl]carbamothioate CAS Name: N-[1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)-2-[(tert-butylamino)-oxomethyl]-1-piperazinyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2-propan-2-yl-4-thiazolyl)methyl]carbamothioate IUPAC Name: N-[1-[[4-[4-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylcarbamoyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamothioate Traditional Name: N-[1-[[1-benzyl-3-[2-(tert-butylcarbamoyl)-4-piperonyl-piperazino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]-N-[(2-isopropylthiazol-4-yl)methyl]thiocarbamate Formula: C40H55N6O6S2- MolecularWeight: 780.0313

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=NC(=CS1)CN(C(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CN3CCN(CC3C(=O)NC(C)(C)C)CC4=CC5=C(C=C4)OCO5)O)C(=S)[O-]

Isomeric SMILES

CC(C)C1=NC(=CS1)CN(C(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CN3CCN(CC3C(=O)NC(C)(C)C)CC4=CC5=C(C=C4)OCO5)O)C(=S)[O-]

InChI

InChI=1S/C40H56N6O6S2/c1-25(2)35(46(39(50)53)20-29-23-54-38(41-29)26(3)4)37(49)42-30(17-27-11-9-8-10-12-27)32(47)22-45-16-15-44(21-31(45)36(48)43-40(5,6)7)19-28-13-14-33-34(18-28)52-24-51-33/h8-14,18,23,25-26,30-32,35,47H,15-17,19-22,24H2,1-7H3,(H,42,49)(H,43,48)(H,50,53)/p-1