(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoic acid

Systemtic Name: (2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-keto-butanoyl]amino]-4-(methylthio)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-keto-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-4-keto-butanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoic acid Formula: C48H80N16O15S2 MolecularWeight: 1185.377

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C48H80N16O15S2/c1-24(65)38(46(77)61-32(47(78)79)7-4-5-17-49)64-43(74)31(16-20-81-3)60-45(76)34(23-37(53)69)63-40(71)28(8-6-18-56-48(54)55)58-41(72)29(13-14-35(51)67)59-44(75)33(21-25-9-11-26(66)12-10-25)62-42(73)30(15-19-80-2)57-39(70)27(50)22-36(52)68/h9-12,24,27-34,38,65-66H,4-8,13-23,49-50H2,1-3H3,(H2,51,67)(H2,52,68)(H2,53,69)(H,57,70)(H,58,72)(H,59,75)(H,60,76)(H,61,77)(H,62,73)(H,63,71)(H,64,74)(H,78,79)(H4,54,55,56)/t24-,27+,28+,29+,30+,31+,32+,33+,34+,38+/m1/s1