(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[3-[6-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]ethyl]-4-dibenzofuranyl]-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-4-(methylthio)butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]succinic acid Formula: C76H122N16O18S MolecularWeight: 1579.94328

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)CCC1=CC=CC2=C1OC3=C2C=CC=C3CCNC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)CCC1=CC=CC2=C1OC3=C2C=CC=C3CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)N

InChI

InChI=1S/C76H122N16O18S/c1-12-43(9)62(74(106)92-63(44(10)13-2)75(107)91-61(42(7)8)73(105)85-51(25-15-17-33-78)69(101)87-54(37-41(5)6)71(103)88-55(38-58(81)94)72(104)89-56(76(108)109)39-60(96)97)90-59(95)29-26-45-20-18-22-47-48-23-19-21-46(65(48)110-64(45)47)30-34-82-67(99)53(36-40(3)4)86-68(100)50(24-14-16-32-77)84-70(102)52(31-35-111-11)83-66(98)49(79)27-28-57(80)93/h18-23,40-44,49-56,61-63H,12-17,24-39,77-79H2,1-11H3,(H2,80,93)(H2,81,94)(H,82,99)(H,83,98)(H,84,102)(H,85,105)(H,86,100)(H,87,101)(H,88,103)(H,89,104)(H,90,95)(H,91,107)(H,92,106)(H,96,97)(H,108,109)/t43-,44-,49-,50-,51-,52-,53-,54-,55-,56-,61-,62-,63-/m0/s1