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

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-[[(2S)-1-hydroxy-4-(methylthio)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-[[(1S)-1-carboxy-3-(methylthio)propyl]amino]-5-keto-valeric acid Formula: C65H104N16O20S MolecularWeight: 1461.68146

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)O)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O)N

InChI

InChI=1S/C65H104N16O20S/c1-33(2)27-38(67)54(90)72-41(16-12-25-70-65(68)69)55(91)73-40(15-10-11-24-66)56(92)80-48(30-36-32-71-39-14-9-8-13-37(36)39)62(98)79-47(29-35(5)6)61(97)81-49(31-53(88)89)63(99)76-44(19-22-52(86)87)59(95)78-46(28-34(3)4)60(96)75-42(17-20-50(82)83)57(93)74-43(18-21-51(84)85)58(94)77-45(64(100)101)23-26-102-7/h8-9,13-14,32-35,38,40-49,71H,10-12,15-31,66-67H2,1-7H3,(H,72,90)(H,73,91)(H,74,93)(H,75,96)(H,76,99)(H,77,94)(H,78,95)(H,79,98)(H,80,92)(H,81,97)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,100,101)(H4,68,69,70)/t38-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1