(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-6-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]hexanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-1-oxohexyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]prolyl]amino]-4-(methylthio)butanoyl]amino]-4-keto-butanoyl]amino]hexanoyl]amino]-3-methyl-butyric acid Formula: C49H81N15O15S MolecularWeight: 1152.32394

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C1CCCN1C(=O)CNC(=O)C(CO)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O

InChI

InChI=1S/C49H81N15O15S/c1-25(2)38(48(78)79)62-43(73)30(10-5-6-17-50)57-45(75)33(22-36(52)68)59-42(72)31(16-20-80-4)58-46(76)35-11-8-19-64(35)37(69)23-56-41(71)34(24-65)61-44(74)32(21-27-12-14-28(67)15-13-27)60-47(77)39(26(3)66)63-40(70)29(51)9-7-18-55-49(53)54/h12-15,25-26,29-35,38-39,65-67H,5-11,16-24,50-51H2,1-4H3,(H2,52,68)(H,56,71)(H,57,75)(H,58,76)(H,59,72)(H,60,77)(H,61,74)(H,62,73)(H,63,70)(H,78,79)(H4,53,54,55)/t26-,29+,30+,31+,32+,33+,34+,35+,38+,39+/m1/s1