(4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-

Systemtic Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S,3S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan- Openeye Name: (4S)-5-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]amino]-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethyli IUPAC Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl] Traditional Name: (4S)-5-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]amino]-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]prolyl]prolyl]amino]-5-keto-valeric acid Formula: C77H132N20O19 MolecularWeight: 1641.99458

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCCN)N

Isomeric SMILES

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

InChI

InChI=1S/C77H132N20O19/c1-10-43(6)60(95-73(112)62(45(8)12-3)94-67(106)51(24-15-18-36-80)89-72(111)61(44(7)11-2)93-63(102)49(81)22-13-16-34-78)71(110)85-46(9)74(113)97-39-21-27-57(97)75(114)96-38-20-26-56(96)70(109)88-53(32-33-58(100)101)66(105)87-52(25-19-37-84-77(82)83)64(103)86-50(23-14-17-35-79)65(104)90-54(40-47-28-30-48(99)31-29-47)68(107)91-55(41-98)69(108)92-59(42(4)5)76(115)116/h28-31,42-46,49-57,59-62,98-99H,10-27,32-41,78-81H2,1-9H3,(H,85,110)(H,86,103)(H,87,105)(H,88,109)(H,89,111)(H,90,104)(H,91,107)(H,92,108)(H,93,102)(H,94,106)(H,95,112)(H,100,101)(H,115,116)(H4,82,83,84)/t43-,44-,45-,46-,49-,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-/m0/s1