(4S)-4-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pent

Systemtic Name: (4S)-4-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pent Openeye Name: (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]amino]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-amino-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-methyl-butanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]prolyl]amino]-5-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-benzyl-2-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]amino]-2-keto-ethyl]carbamoyl]-3-keto-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]amino]-5-keto-valeric acid Formula: C63H100N14O18 MolecularWeight: 1341.5511

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C4CCCN4C(=O)C(C(C)C)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)N)O

InChI

InChI=1S/C63H100N14O18/c1-32(2)29-42(61(92)76-27-15-21-44(76)56(87)72-49(34(5)6)58(89)70-41(31-46(65)80)53(84)69-40(30-37-17-10-9-11-18-37)54(85)74-51(36(8)79)63(94)95)71-52(83)38(23-24-47(81)82)67-55(86)43-20-14-26-75(43)60(91)39(19-12-13-25-64)68-59(90)50(35(7)78)73-57(88)45-22-16-28-77(45)62(93)48(66)33(3)4/h9-11,17-18,32-36,38-45,48-51,78-79H,12-16,19-31,64,66H2,1-8H3,(H2,65,80)(H,67,86)(H,68,90)(H,69,84)(H,70,89)(H,71,83)(H,72,87)(H,73,88)(H,74,85)(H,81,82)(H,94,95)/t35-,36-,38+,39+,40+,41+,42+,43+,44+,45+,48+,49+,50+,51+/m1/s1