(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminophenyl)carbonylamino]-4-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminophenyl)carbonylamino]-4-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2-aminophenyl)-oxomethyl]amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]amino]-1,4-dioxobutyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1,5-dioxopentyl]amino]-3-(4-nitrophenyl)-1-oxopropyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-(anthraniloylamino)-4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methylol-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]amino]-4-keto-butanoyl]amino]-5-keto-pentanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-keto-pentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]succinic acid Formula: C61H85N13O29 MolecularWeight: 1464.3973

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C2CCCN2C(=O)C(CCC(=O)N)NC(=O)C(CC(=O)NC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=O)C5=CC=CC=C5N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C5=CC=CC=C5N

InChI

InChI=1S/C61H85N13O29/c1-25(2)18-32(53(91)69-35(21-43(80)81)56(94)65-30(13-15-40(63)77)52(90)68-33(19-26-9-11-27(12-10-26)74(99)100)54(92)71-36(60(97)98)22-44(82)83)70-57(95)37-8-5-17-73(37)59(96)31(14-16-41(64)78)66-55(93)34(67-51(89)28-6-3-4-7-29(28)62)20-42(79)72-58-48(87)47(86)50(39(24-76)101-58)103-61-49(88)46(85)45(84)38(23-75)102-61/h3-4,6-7,9-12,25,30-39,45-50,58,61,75-76,84-88H,5,8,13-24,62H2,1-2H3,(H2,63,77)(H2,64,78)(H,65,94)(H,66,93)(H,67,89)(H,68,90)(H,69,91)(H,70,95)(H,71,92)(H,72,79)(H,80,81)(H,82,83)(H,97,98)/t30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,45-,46-,47+,48+,49+,50+,58+,61-/m0/s1