(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[[(2S)-1-azanyl-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[[(2S)-1-azanyl-4-oxidanyl-1,4-bis(oxidanylidene)butan-2- Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-methyl-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-[[(1S)-1-carbamoyl-3-hydroxy-3-oxo-propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-methyl-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-[[(2S)-1-amino-4-hydroxy-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-hydroxy-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-methyl-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-[[(1S)-1-carbamoyl-3-hydroxy-3-keto-propyl]amino]-5-keto-valeric acid Formula: C64H102N14O26 MolecularWeight: 1483.57288

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(C(C)C)NC(=O)C

Isomeric SMILES

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)O

InChI

InChI=1S/C64H102N14O26/c1-28(2)23-38(72-61(101)49(30(5)6)66-33(10)81)56(96)73-40(24-29(3)4)63(103)77-21-11-13-42(77)59(99)71-39(26-48(90)91)57(97)75-50(31(7)8)62(102)69-36(17-20-46(86)87)55(95)76-51(32(9)80)64(104)78-22-12-14-43(78)60(100)74-41(27-79)58(98)68-34(15-18-44(82)83)53(93)67-35(16-19-45(84)85)54(94)70-37(52(65)92)25-47(88)89/h28-32,34-43,49-51,79-80H,11-27H2,1-10H3,(H2,65,92)(H,66,81)(H,67,93)(H,68,98)(H,69,102)(H,70,94)(H,71,99)(H,72,101)(H,73,96)(H,74,100)(H,75,97)(H,76,95)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t32-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,49+,50+,51+/m1/s1