(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methylsulfanyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methylsulfanyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-(methylthio)butanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-4-(methylthio)butyric acid Formula: C64H98N16O11S2 MolecularWeight: 1331.69352

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C5CCCN5C(=O)C(C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C)N

InChI

InChI=1S/C64H98N16O11S2/c1-8-37(4)53(79-56(83)45(21-13-14-26-65)72-58(85)50(32-39-34-70-43-19-11-9-17-41(39)43)77-60(87)52-23-16-28-80(52)62(89)38(5)66)61(88)78-51(33-40-35-71-44-20-12-10-18-42(40)44)59(86)74-47(24-29-92-6)55(82)76-49(31-36(2)3)57(84)73-46(22-15-27-69-64(67)68)54(81)75-48(63(90)91)25-30-93-7/h9-12,17-20,34-38,45-53,70-71H,8,13-16,21-33,65-66H2,1-7H3,(H,72,85)(H,73,84)(H,74,86)(H,75,81)(H,76,82)(H,77,87)(H,78,88)(H,79,83)(H,90,91)(H4,67,68,69)/t37-,38-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1