(2S)-2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethano

Systemtic Name: (2S)-2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethano Openeye Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]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-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]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-(diam IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic aci Traditional Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-4-keto-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]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: C71H121N23O20S MolecularWeight: 1648.92754

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)N

InChI

InChI=1S/C71H121N23O20S/c1-9-38(6)56(94-66(110)49(32-53(75)97)89-57(101)39(7)83-60(104)43(20-15-26-80-70(76)77)85-58(102)41(73)29-36(2)3)68(112)93-51(35-95)67(111)91-48(31-40-17-11-10-12-18-40)64(108)86-42(19-13-14-25-72)61(105)92-50(33-55(99)100)65(109)88-45(24-28-115-8)63(107)87-44(22-23-52(74)96)62(106)90-47(30-37(4)5)59(103)82-34-54(98)84-46(69(113)114)21-16-27-81-71(78)79/h10-12,17-18,36-39,41-51,56,95H,9,13-16,19-35,72-73H2,1-8H3,(H2,74,96)(H2,75,97)(H,82,103)(H,83,104)(H,84,98)(H,85,102)(H,86,108)(H,87,107)(H,88,109)(H,89,101)(H,90,106)(H,91,111)(H,92,105)(H,93,112)(H,94,110)(H,99,100)(H,113,114)(H4,76,77,80)(H4,78,79,81)/t38-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1