1-methyl-3-[5-[(4R,5S,6S,7R)-3-[5-(methylcarbamothioylamino)pentyl]-5,6-bis(oxidanyl)-2-oxidanylidene-4,7-bis(phenylmethyl)-1,3-diazepan-1-yl]pentyl]thiourea

Systemtic Name: 1-methyl-3-[5-[(4R,5S,6S,7R)-3-[5-(methylcarbamothioylamino)pentyl]-5,6-bis(oxidanyl)-2-oxidanylidene-4,7-bis(phenylmethyl)-1,3-diazepan-1-yl]pentyl]thiourea Openeye Name: 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamothioylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methyl-thiourea CAS Name: 1-[5-[(4R,5S,6S,7R)-5,6-dihydroxy-3-[5-[[methylamino(sulfanylidene)methyl]amino]pentyl]-2-oxo-4,7-bis(phenylmethyl)-1,3-diazepan-1-yl]pentyl]-3-methylthiourea IUPAC Name: 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[5-(methylcarbamothioylamino)pentyl]-2-oxo-1,3-diazepan-1-yl]pentyl]-3-methylthiourea Traditional Name: 1-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-keto-3-[5-(methylthiocarbamoylamino)pentyl]-1,3-diazepan-1-yl]pentyl]-3-methyl-thiourea Formula: C33H50N6O3S2 MolecularWeight: 642.9185

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=S)NCCCCCN1C(C(C(C(N(C1=O)CCCCCNC(=S)NC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

Isomeric SMILES

CNC(=S)NCCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCCNC(=S)NC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C33H50N6O3S2/c1-34-31(43)36-19-11-5-13-21-38-27(23-25-15-7-3-8-16-25)29(40)30(41)28(24-26-17-9-4-10-18-26)39(33(38)42)22-14-6-12-20-37-32(44)35-2/h3-4,7-10,15-18,27-30,40-41H,5-6,11-14,19-24H2,1-2H3,(H2,34,36,43)(H2,35,37,44)/t27-,28-,29+,30+/m1/s1