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

Systemtic Name: (4S)-5-[[(2S)-1-[[(2S)-6-azanyl-1-[(2S)-2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]propanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(1S)-2-[[(1S)-5-amino-1-[(2S)-2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2-amino-2-oxoethyl)amino]-oxomethyl]-1-pyrrolidinyl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-2-[[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]amino]propyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-2-[[(1S)-5-amino-1-[(2S)-2-[(2-amino-2-keto-ethyl)carbamoyl]pyrrolidine-1-carbonyl]pentyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-4-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-ketoprolyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-valeric acid Formula: C58H79N15O15 MolecularWeight: 1226.33936

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NCC(=O)N)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)NCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6

InChI

InChI=1S/C58H79N15O15/c1-31(2)22-41(68-56(86)45(29-74)72-53(83)42(23-32-12-14-35(75)15-13-32)69-55(85)44(25-34-27-61-30-64-34)71-50(80)38-16-18-48(77)65-38)52(82)66-39(17-19-49(78)79)51(81)70-43(24-33-26-62-37-9-4-3-8-36(33)37)54(84)67-40(10-5-6-20-59)58(88)73-21-7-11-46(73)57(87)63-28-47(60)76/h3-4,8-9,12-15,26-27,30-31,38-46,62,74-75H,5-7,10-11,16-25,28-29,59H2,1-2H3,(H2,60,76)(H,61,64)(H,63,87)(H,65,77)(H,66,82)(H,67,84)(H,68,86)(H,69,85)(H,70,81)(H,71,80)(H,72,83)(H,78,79)/t38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1