(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]ethanoylamino]hexanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]ethanoylamino]hexanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-5-keto-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propionic acid Formula: C58H101N21O18S2 MolecularWeight: 1444.68244

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C)C(=O)NCC(=O)NC(CO)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C58H101N21O18S2/c1-29(2)21-39(77-53(92)38(16-20-99-7)76-55(94)40(22-33-23-64-28-68-33)78-52(91)37(13-14-43(61)82)74-48(87)34(60)15-19-98-6)54(93)69-30(3)46(85)66-24-45(84)73-41(26-80)49(88)67-25-44(83)72-35(11-8-9-17-59)50(89)70-31(4)47(86)79-42(27-81)56(95)75-36(12-10-18-65-58(62)63)51(90)71-32(5)57(96)97/h23,28-32,34-42,80-81H,8-22,24-27,59-60H2,1-7H3,(H2,61,82)(H,64,68)(H,66,85)(H,67,88)(H,69,93)(H,70,89)(H,71,90)(H,72,83)(H,73,84)(H,74,87)(H,75,95)(H,76,94)(H,77,92)(H,78,91)(H,79,86)(H,96,97)(H4,62,63,65)/t30-,31-,32-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1