(4S)-4-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]ethanoylamino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanyliden

Systemtic Name: (4S)-4-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]ethanoylamino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1-oxidanyliden Openeye Name: (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S,2S)-1-[[(1S)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-4-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-3-methyl-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]pentyl]amino]-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-5-[[(2S,3S)-1-[[(2S)-5-hydroxy-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino IUPAC Name: (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(2S,3S)-1-[[(2S)-5-hydroxy-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-4-keto-2-[[(2S,3S)-3-methyl-2-[[(2S)-prolyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S,2S)-1-[[(1S)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-4-hydroxy-4-keto-butyl]carbamoyl]-2-methyl-butyl]amino]-5-keto-valeric acid Formula: C69H110N16O21S MolecularWeight: 1531.7713

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C2CCCN2

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H]2CCCN2

InChI

InChI=1S/C69H110N16O21S/c1-13-36(7)55(67(103)79-44(23-25-53(91)92)64(100)83-54(35(5)6)69(105)106)85-63(99)43(22-24-52(89)90)77-51(88)33-72-50(87)32-73-60(96)46(29-34(3)4)80-59(95)39(10)74-57(93)38(9)75-62(98)45(26-28-107-12)78-58(94)40(11)76-65(101)47(30-41-19-16-15-17-20-41)81-66(102)48(31-49(70)86)82-68(104)56(37(8)14-2)84-61(97)42-21-18-27-71-42/h15-17,19-20,34-40,42-48,54-56,71H,13-14,18,21-33H2,1-12H3,(H2,70,86)(H,72,87)(H,73,96)(H,74,93)(H,75,98)(H,76,101)(H,77,88)(H,78,94)(H,79,103)(H,80,95)(H,81,102)(H,82,104)(H,83,100)(H,84,97)(H,85,99)(H,89,90)(H,91,92)(H,105,106)/t36-,37-,38-,39-,40-,42-,43-,44-,45-,46-,47-,48-,54-,55-,56-/m0/s1