(4S)-4-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl

Systemtic Name: (4S)-4-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl Openeye Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C72H97N15O17S2 MolecularWeight: 1508.76088

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CS)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)N

InChI

InChI=1S/C72H97N15O17S2/c1-36(2)24-52(83-68(99)53(25-37(3)4)84-65(96)50(20-22-60(89)90)80-63(94)46(73)34-105)64(95)77-33-59(88)79-55(27-40-30-74-47-17-11-8-14-43(40)47)70(101)81-51(21-23-61(91)92)66(97)86-56(28-41-31-75-48-18-12-9-15-44(41)48)67(98)78-39(7)62(93)82-57(29-42-32-76-49-19-13-10-16-45(42)49)71(102)85-54(26-38(5)6)69(100)87-58(35-106)72(103)104/h8-19,30-32,36-39,46,50-58,74-76,105-106H,20-29,33-35,73H2,1-7H3,(H,77,95)(H,78,98)(H,79,88)(H,80,94)(H,81,101)(H,82,93)(H,83,99)(H,84,96)(H,85,102)(H,86,97)(H,87,100)(H,89,90)(H,91,92)(H,103,104)/t39-,46-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1