(4S)-4-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-3-(1H-imidazol-5-yl)-1-[[2-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidin-1-yl]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-5-[(2S)-2-[[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-keto-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidino]-5-keto-valeric acid Formula: C49H76N12O13 MolecularWeight: 1041.20034

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NCC(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

InChI

InChI=1S/C49H76N12O13/c1-26(2)20-35(57-42(66)32(51)21-29-12-14-31(62)15-13-29)45(69)55-33(10-7-8-18-50)44(68)56-34(16-17-39(64)65)48(72)61-19-9-11-37(61)46(70)60-40(27(3)4)47(71)58-36(22-30-23-52-25-54-30)43(67)53-24-38(63)59-41(28(5)6)49(73)74/h12-15,23,25-28,32-37,40-41,62H,7-11,16-22,24,50-51H2,1-6H3,(H,52,54)(H,53,67)(H,55,69)(H,56,68)(H,57,66)(H,58,71)(H,59,63)(H,60,70)(H,64,65)(H,73,74)/t32-,33-,34-,35-,36-,37-,40-,41-/m0/s1