(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(glycylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-4-hydroxy-4-keto-butanoyl]amino]propanoyl]prolyl]amino]-4-keto-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]prolyl]amino]-5-guanidino-valeric acid Formula: C47H77N15O17 MolecularWeight: 1124.20458

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CN

Isomeric SMILES

C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN

InChI

InChI=1S/C47H77N15O17/c1-22(2)15-26(58-40(72)27(16-23(3)4)55-34(64)20-48)38(70)53-21-35(65)56-29(18-36(66)67)39(71)54-24(5)44(76)61-13-7-10-31(61)43(75)59-28(17-33(49)63)41(73)60-30(19-37(68)69)45(77)62-14-8-11-32(62)42(74)57-25(46(78)79)9-6-12-52-47(50)51/h22-32H,6-21,48H2,1-5H3,(H2,49,63)(H,53,70)(H,54,71)(H,55,64)(H,56,65)(H,57,74)(H,58,72)(H,59,75)(H,60,73)(H,66,67)(H,68,69)(H,78,79)(H4,50,51,52)/t24-,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1