(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-mercapto-propanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]prolyl]amino]-5-guanidino-valeric acid Formula: C60H95N15O13S3 MolecularWeight: 1330.684

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C5CCCN5C(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(CCSC)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C60H95N15O13S3/c1-33(2)27-41(68-54(82)47-17-12-23-74(47)57(85)42(28-34(3)4)69-52(80)45(32-89)72-49(77)37(61)19-25-90-5)50(78)66-39(20-26-91-6)56(84)73-22-10-18-48(73)55(83)71-44(31-76)51(79)70-43(29-35-30-65-38-14-8-7-13-36(35)38)58(86)75-24-11-16-46(75)53(81)67-40(59(87)88)15-9-21-64-60(62)63/h7-8,13-14,30,33-34,37,39-48,65,76,89H,9-12,15-29,31-32,61H2,1-6H3,(H,66,78)(H,67,81)(H,68,82)(H,69,80)(H,70,79)(H,71,83)(H,72,77)(H,87,88)(H4,62,63,64)/t37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1