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

Systemtic Name: (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]prolyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-valeric acid Formula: C65H111N23O16 MolecularWeight: 1470.72134

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C65H111N23O16/c1-9-34(5)49(85-53(94)39(66)20-14-26-74-63(68)69)60(101)82-42(24-25-45(67)90)56(97)81-40(21-15-27-75-64(70)71)54(95)78-32-47(92)88-29-17-23-44(88)58(99)77-31-46(91)80-41(22-16-28-76-65(72)73)55(96)79-36(7)52(93)83-43(30-38-18-12-11-13-19-38)57(98)84-48(33(3)4)59(100)87-51(37(8)89)61(102)86-50(62(103)104)35(6)10-2/h11-13,18-19,33-37,39-44,48-51,89H,9-10,14-17,20-32,66H2,1-8H3,(H2,67,90)(H,77,99)(H,78,95)(H,79,96)(H,80,91)(H,81,97)(H,82,101)(H,83,93)(H,84,98)(H,85,94)(H,86,102)(H,87,100)(H,103,104)(H4,68,69,74)(H4,70,71,75)(H4,72,73,76)/t34-,35-,36-,37+,39-,40-,41-,42-,43-,44-,48-,49-,50-,51-/m0/s1