(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic

Systemtic Name: (2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic Openeye Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]pentyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-5-oxopentanoic acid IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid Traditional Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-prolyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-valeric acid Formula: C67H122N24O16 MolecularWeight: 1519.83678

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2

InChI

InChI=1S/C67H122N24O16/c1-7-37(5)51(89-57(99)43(23-16-32-80-67(75)76)83-54(96)41(21-14-30-78-65(71)72)81-53(95)39-20-13-29-77-39)61(103)85-44(19-10-12-28-69)63(105)91-33-17-24-48(91)60(102)84-42(22-15-31-79-66(73)74)55(97)82-40(18-9-11-27-68)56(98)90-52(38(6)8-2)62(104)88-47(35-50(93)94)59(101)87-46(34-36(3)4)58(100)86-45(64(106)107)25-26-49(70)92/h36-48,51-52,77H,7-35,68-69H2,1-6H3,(H2,70,92)(H,81,95)(H,82,97)(H,83,96)(H,84,102)(H,85,103)(H,86,100)(H,87,101)(H,88,104)(H,89,99)(H,90,98)(H,93,94)(H,106,107)(H4,71,72,78)(H4,73,74,79)(H4,75,76,80)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-/m0/s1