(2S)-2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-(3-phenylpropanoylamino)hexanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-(3-phenylpropanoylamino)hexanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(3-phenylpropanoylamino)hexanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-1-oxo-2-[(1-oxo-3-phenylpropyl)amino]hexyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(3-phenylpropanoylamino)hexanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(hydrocinnamoylamino)hexanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-(methylthio)butanoyl]amino]-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-5-guanidino-valeric acid Formula: C43H70N12O12S MolecularWeight: 979.1541

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)CCC1=CC=CC=C1

Isomeric SMILES

CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCC1=CC=CC=C1

InChI

InChI=1S/C43H70N12O12S/c1-25(2)22-31(37(61)49-24-35(58)51-30(42(66)67)13-9-20-48-43(46)47)54-39(63)28(15-16-33(45)56)52-40(64)29(18-21-68-3)53-41(65)32(23-36(59)60)55-38(62)27(12-7-8-19-44)50-34(57)17-14-26-10-5-4-6-11-26/h4-6,10-11,25,27-32H,7-9,12-24,44H2,1-3H3,(H2,45,56)(H,49,61)(H,50,57)(H,51,58)(H,52,64)(H,53,65)(H,54,63)(H,55,62)(H,59,60)(H,66,67)(H4,46,47,48)/t27-,28-,29-,30-,31-,32-/m0/s1