(4S)-4-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-6-azanyl-1-oxidanylidene-1-[[2-oxidanylidene-2-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]ethyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-pentan-2-yl

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-6-azanyl-1-oxidanylidene-1-[[2-oxidanylidene-2-[[(2R)-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]ethyl]amino]hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-pentan-2-yl Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S,2S)-1-[(2S)-2-[[(1S)-5-amino-1-[[2-[[(1R)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-5-oxo- CAS Name: (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[[(2S)-6-amino-1-[[2-[[(2R)-1-hydroxy-3-mercapto-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-(methylthio IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]am Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-keto-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S,2S)-1-[(2S)-2-[[(1S)-5-amino-1-[[2-[[(1R)-2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]carbamoyl]pentyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-butyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-3-(methylthio)propyl]amino]-5-ke Formula: C64H102N16O23S3 MolecularWeight: 1559.78308

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CS)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CS)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)N

InChI

InChI=1S/C64H102N16O23S3/c1-6-31(2)49(63(101)80-23-12-16-44(80)60(98)72-36(15-10-11-22-65)53(91)68-27-46(85)69-43(30-105)64(102)103)77-58(96)40(25-34-13-8-7-9-14-34)74-56(94)39(21-24-106-5)71-54(92)38(18-20-47(86)87)70-57(95)41(26-48(88)89)75-55(93)37(17-19-45(67)84)73-61(99)51(33(4)83)79-59(97)42(28-81)76-62(100)50(32(3)82)78-52(90)35(66)29-104/h7-9,13-14,31-33,35-44,49-51,81-83,104-105H,6,10-12,15-30,65-66H2,1-5H3,(H2,67,84)(H,68,91)(H,69,85)(H,70,95)(H,71,92)(H,72,98)(H,73,99)(H,74,94)(H,75,93)(H,76,100)(H,77,96)(H,78,90)(H,79,97)(H,86,87)(H,88,89)(H,102,103)/t31-,32+,33+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-,50-,51-/m0/s1