(2S)-5-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]propanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-penta

Systemtic Name: (2S)-5-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]propanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-penta Openeye Name: (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-p CAS Name: (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]butyl]amino]-1-oxopropyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxo IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoi Traditional Name: (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[[(2S)-prolyl]amino]butanoyl]amino]propanoyl]amino]acetyl]prolyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-valeric acid Formula: C69H106N20O23S MolecularWeight: 1615.76514

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CO)NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(C(C)C)NC(=O)C4CCCN4

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)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](CCC(=O)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4

InChI

InChI=1S/C69H106N20O23S/c1-32(2)22-43(63(105)82-42(69(111)112)17-19-51(71)94)83-66(108)48(31-113)87-65(107)47(30-92)86-64(106)46(29-91)81-53(96)26-75-60(102)45(28-90)85-62(104)41(16-18-50(70)93)80-52(95)25-74-56(98)34(5)77-57(99)35(6)78-58(100)36(7)79-67(109)49-15-11-21-89(49)54(97)27-76-59(101)44(23-37-24-73-39-13-9-8-12-38(37)39)84-68(110)55(33(3)4)88-61(103)40-14-10-20-72-40/h8-9,12-13,24,32-36,40-49,55,72-73,90-92,113H,10-11,14-23,25-31H2,1-7H3,(H2,70,93)(H2,71,94)(H,74,98)(H,75,102)(H,76,101)(H,77,99)(H,78,100)(H,79,109)(H,80,95)(H,81,96)(H,82,105)(H,83,108)(H,84,110)(H,85,104)(H,86,106)(H,87,107)(H,88,103)(H,111,112)/t34-,35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1