(4R,7S,10S,13R,16S,19R)-10-(4-azanylbutyl)-N-[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-7-ethyl-19-[[(2R)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanoylamino]-3-phenyl-propanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Systemtic Name: (4R,7S,10S,13R,16S,19R)-10-(4-azanylbutyl)-N-[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-7-ethyl-19-[[(2R)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanoylamino]-3-phenyl-propanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Openeye Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-7-ethyl-19-[[(2R)-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-3-phenyl-propanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide CAS Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-7-ethyl-19-[[(2R)-2-[[2-[4-(2-hydroxyethyl)-1-piperazinyl]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide IUPAC Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-7-ethyl-19-[[(2R)-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Traditional Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-7-ethyl-16-(4-hydroxybenzyl)-19-[[(2R)-2-[[2-[4-(2-hydroxyethyl)piperazino]acetyl]amino]-3-phenyl-propanoyl]amino]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide Formula: C57H79N13O12S2 MolecularWeight: 1202.44706

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CC6)CCO)C(=O)NC(C(C)O)C(=O)N

Isomeric SMILES

CC[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CC6)CCO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N

InChI

InChI=1S/C57H79N13O12S2/c1-3-40-51(76)66-47(57(82)68-49(34(2)72)50(59)75)33-84-83-32-46(67-53(78)43(27-35-11-5-4-6-12-35)61-48(74)31-70-23-21-69(22-24-70)25-26-71)56(81)64-44(28-36-16-18-38(73)19-17-36)54(79)65-45(29-37-30-60-41-14-8-7-13-39(37)41)55(80)63-42(52(77)62-40)15-9-10-20-58/h4-8,11-14,16-19,30,34,40,42-47,49,60,71-73H,3,9-10,15,20-29,31-33,58H2,1-2H3,(H2,59,75)(H,61,74)(H,62,77)(H,63,80)(H,64,81)(H,65,79)(H,66,76)(H,67,78)(H,68,82)/t34-,40+,42+,43-,44+,45-,46+,47+,49+/m1/s1