(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[[3',6'-bis(oxidanyl)-1-oxidanylidene-spiro[2-benzofuran-3,9'-xanthene]-4-yl]carbonylamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-sulfanyl-propan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]butanediamide

Systemtic Name: (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[[3',6'-bis(oxidanyl)-1-oxidanylidene-spiro[2-benzofuran-3,9'-xanthene]-4-yl]carbonylamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-sulfanyl-propan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]butanediamide Openeye Name: (2S)-N-[(1R)-2-[(2S)-2-[[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-[(3',6'-dihydroxy-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-4-carbonyl)amino]butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-(sulfanylmethyl)ethyl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]butanediamide CAS Name: (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-N-[(2R)-1-[(2S)-2-[[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-[[(3',6'-dihydroxy-1-oxo-4-spiro[isobenzofuran-3,9'-xanthene]yl)-oxomethyl]amino]-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-mercapto-1-oxopropan-2-yl]butanediamide IUPAC Name: (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide Traditional Name: (2S)-N-[(1R)-2-[(2S)-2-[[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-[(3',6'-dihydroxy-1-keto-spiro[phthalan-3,9'-xanthene]-4-carbonyl)amino]butyl]carbamoyl]pyrrolidino]-2-keto-1-(mercaptomethyl)ethyl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]succinamide Formula: C62H76N12O18S2 MolecularWeight: 1341.46644

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCNC(=O)C2=CC=CC3=C2C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC3=O)C(=O)NCC(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CS)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=O)C2=CC=CC3=C2C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC3=O)C(=O)NCC(=O)N)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CS)N

InChI

InChI=1S/C62H76N12O18S2/c1-4-29(2)50(72-56(85)41(69-53(82)39(63)27-93)22-31-12-14-32(76)15-13-31)58(87)73-51(30(3)75)59(88)70-42(25-47(64)79)55(84)71-43(28-94)60(89)74-21-7-11-44(74)57(86)68-40(54(83)67-26-48(65)80)10-6-20-66-52(81)35-8-5-9-36-49(35)62(92-61(36)90)37-18-16-33(77)23-45(37)91-46-24-34(78)17-19-38(46)62/h5,8-9,12-19,23-24,29-30,39-44,50-51,75-78,93-94H,4,6-7,10-11,20-22,25-28,63H2,1-3H3,(H2,64,79)(H2,65,80)(H,66,81)(H,67,83)(H,68,86)(H,69,82)(H,70,88)(H,71,84)(H,72,85)(H,73,87)/t29-,30+,39-,40-,41-,42-,43-,44-,50-,51-/m0/s1