(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-4-keto-butanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butyric acid Formula: C60H111N19O17S2 MolecularWeight: 1434.77044

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C60H111N19O17S2/c1-30(2)23-38(52(88)76-42(28-81)56(92)77-43(29-97)57(93)74-39(24-31(3)4)54(90)79-47(33(7)8)59(95)96)73-55(91)41(27-80)75-51(87)37(16-11-13-20-62)71-58(94)46(32(5)6)78-45(83)26-68-49(85)35(17-14-21-67-60(65)66)69-50(86)36(15-10-12-19-61)70-53(89)40(25-44(64)82)72-48(84)34(63)18-22-98-9/h30-43,46-47,80-81,97H,10-29,61-63H2,1-9H3,(H2,64,82)(H,68,85)(H,69,86)(H,70,89)(H,71,94)(H,72,84)(H,73,91)(H,74,93)(H,75,87)(H,76,88)(H,77,92)(H,78,83)(H,79,90)(H,95,96)(H4,65,66,67)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,46-,47-/m0/s1