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

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2R)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxo-butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]hexanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,4-dioxobutyl]amino]-1-oxohexyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-4-keto-butanoyl]amino]propanoyl]amino]propanoyl]amino]-3-mercapto-propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]-4-keto-butanoyl]amino]hexanoyl]amino]hexanoic acid Formula: C59H107N21O17S2 MolecularWeight: 1446.74138

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C59H107N21O17S2/c1-6-29(2)45(57(95)80-24-14-19-41(80)55(93)76-38(26-43(64)83)52(90)72-34(16-8-11-21-61)49(87)74-36(58(96)97)17-9-12-22-62)79-50(88)35(18-13-23-68-59(66)67)71-48(86)33(15-7-10-20-60)73-53(91)39(27-98)77-47(85)31(4)69-46(84)30(3)70-51(89)37(25-42(63)82)75-54(92)40(28-99)78-56(94)44(65)32(5)81/h29-41,44-45,81,98-99H,6-28,60-62,65H2,1-5H3,(H2,63,82)(H2,64,83)(H,69,84)(H,70,89)(H,71,86)(H,72,90)(H,73,91)(H,74,87)(H,75,92)(H,76,93)(H,77,85)(H,78,94)(H,79,88)(H,96,97)(H4,66,67,68)/t29-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1