(2S)-2-[[(2S)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[[(2S)-1-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]prolyl]prolyl]amino]propanoyl]amino]-5-keto-pentanoyl]amino]acetyl]amino]propanoyl]amino]-5-guanidino-valeric acid Formula: C57H88N18O17 MolecularWeight: 1297.41902

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N

InChI

InChI=1S/C57H88N18O17/c1-6-27(2)44(60)52(87)73-45(30(5)77)53(88)70-36(22-31-24-64-33-13-8-7-12-32(31)33)49(84)72-38(26-76)50(85)71-37(23-42(59)79)54(89)75-21-11-16-40(75)55(90)74-20-10-15-39(74)51(86)67-29(4)47(82)68-34(17-18-41(58)78)48(83)65-25-43(80)66-28(3)46(81)69-35(56(91)92)14-9-19-63-57(61)62/h7-8,12-13,24,27-30,34-40,44-45,64,76-77H,6,9-11,14-23,25-26,60H2,1-5H3,(H2,58,78)(H2,59,79)(H,65,83)(H,66,80)(H,67,86)(H,68,82)(H,69,81)(H,70,88)(H,71,85)(H,72,84)(H,73,87)(H,91,92)(H4,61,62,63)/t27-,28-,29-,30+,34-,35-,36-,37-,38-,39-,40-,44-,45-/m0/s1