(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]amino]-3-(4-chlorophenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]carbonylamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]amino]-3-(4-chlorophenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[[(2S)-1-[(2S)-5-guanidino-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-chlorophenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-1-oxo-2-[[oxo-[(2S)-5-oxo-2-pyrrolidinyl]methyl]amino]pentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(4-chlorophenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-chlorophenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[[(2S)-1-[(2S)-5-guanidino-2-[[(2S)-5-ketoprolyl]amino]pentanoyl]prolyl]amino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]prolyl]amino]-4-(methylthio)butanoyl]amino]-3-(4-chlorophenyl)propionic acid Formula: C64H100ClN21O15S MolecularWeight: 1471.1285

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NCC(=O)N2CCCC2C(=O)NC(CCSC)C(=O)NC(CC3=CC=C(C=C3)Cl)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C5CCC(=O)N5

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC3=CC=C(C=C3)Cl)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCC(=O)N5

InChI

InChI=1S/C64H100ClN21O15S/c1-35(2)28-44(81-53(91)40(11-6-23-72-63(67)68)78-60(98)49-14-9-26-86(49)61(99)43(12-7-24-73-64(69)70)80-54(92)41-19-20-50(88)76-41)56(94)84-47(33-87)58(96)82-45(30-38-31-71-34-75-38)57(95)77-39(10-4-5-22-66)52(90)74-32-51(89)85-25-8-13-48(85)59(97)79-42(21-27-102-3)55(93)83-46(62(100)101)29-36-15-17-37(65)18-16-36/h15-18,31,34-35,39-49,87H,4-14,19-30,32-33,66H2,1-3H3,(H,71,75)(H,74,90)(H,76,88)(H,77,95)(H,78,98)(H,79,97)(H,80,92)(H,81,91)(H,82,96)(H,83,93)(H,84,94)(H,100,101)(H4,67,68,72)(H4,69,70,73)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1