(2S)-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]carbonylamino]-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,10S,13S,16S)-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-oxidanyl-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-yl]carbonylamino]-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,10S,13S,16S)-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-oxidanyl-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-[(3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-carbonyl)amino]butyl]pyrrolidine-2-carboxamide CAS Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-[[(3',6'-dihydroxy-3-oxo-5-spiro[isobenzofuran-1,9'-xanthene]yl)-oxomethyl]amino]-1-oxopentan-2-yl]-1-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-19-hydroxy-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-[(3',6'-dihydroxy-3-keto-spiro[phthalan-1,9'-xanthene]-5-carbonyl)amino]butyl]pyrrolidine-2-carboxamide Formula: C63H74N12O19S2 MolecularWeight: 1367.46066

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)O)C(=O)N3CCCC3C(=O)NC(CCCNC(=O)C4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCC(C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=O)C4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

InChI

InChI=1S/C63H74N12O19S2/c1-3-30(2)52-60(90)70-41(18-19-49(64)80)55(85)71-43(26-50(65)81)56(86)73-44(28-95-96-29-46(79)59(89)72-42(57(87)74-52)22-31-8-11-33(76)12-9-31)61(91)75-21-5-7-45(75)58(88)69-40(54(84)68-27-51(66)82)6-4-20-67-53(83)32-10-15-37-36(23-32)62(92)94-63(37)38-16-13-34(77)24-47(38)93-48-25-35(78)14-17-39(48)63/h8-17,23-25,30,40-46,52,76-79H,3-7,18-22,26-29H2,1-2H3,(H2,64,80)(H2,65,81)(H2,66,82)(H,67,83)(H,68,84)(H,69,88)(H,70,90)(H,71,85)(H,72,89)(H,73,86)(H,74,87)/t30-,40-,41-,42-,43-,44-,45-,46?,52-/m0/s1