(2S)-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-valeric acid Formula: C47H84N14O19S MolecularWeight: 1181.31726

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C47H84N14O19S/c1-21(2)15-28(56-42(75)31(19-63)58-37(70)25(48)12-14-81-7)40(73)61-36(24(6)66)45(78)55-27(10-11-34(68)69)39(72)54-26(9-8-13-51-47(49)50)38(71)59-32(20-64)43(76)60-35(23(5)65)44(77)52-17-33(67)53-30(18-62)41(74)57-29(46(79)80)16-22(3)4/h21-32,35-36,62-66H,8-20,48H2,1-7H3,(H,52,77)(H,53,67)(H,54,72)(H,55,78)(H,56,75)(H,57,74)(H,58,70)(H,59,71)(H,60,76)(H,61,73)(H,68,69)(H,79,80)(H4,49,50,51)/t23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,35+,36+/m1/s1