(2R)-2-[[(2S,3R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S,3R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S,3R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S,3R)-2-[[[(2S)-1-[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-methyl-1-oxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S,3R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S,3R)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(glycylamino)-3-methyl-butanoyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]prolyl]amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propionic acid Formula: C51H89N17O16S2 MolecularWeight: 1260.48666

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C(C)C)NC(=O)CN

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C(C)C)NC(=O)CN)O

InChI

InChI=1S/C51H89N17O16S2/c1-24(2)19-32(44(77)58-22-38(73)68-17-10-12-34(68)47(80)67-40(28(7)69)49(82)65-33(23-85)50(83)84)64-46(79)30(13-14-35(53)70)61-37(72)21-57-43(76)29(11-9-16-56-51(54)55)62-42(75)27(6)59-41(74)26(5)60-45(78)31(15-18-86-8)63-48(81)39(25(3)4)66-36(71)20-52/h24-34,39-40,69,85H,9-23,52H2,1-8H3,(H2,53,70)(H,57,76)(H,58,77)(H,59,74)(H,60,78)(H,61,72)(H,62,75)(H,63,81)(H,64,79)(H,65,82)(H,66,71)(H,67,80)(H,83,84)(H4,54,55,56)/t26-,27-,28+,29-,30-,31-,32-,33-,34-,39-,40-/m0/s1