(2S)-2-[[(2S,3S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Systemtic Name: (2S)-2-[[(2S,3S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Openeye Name: (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid CAS Name: (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Traditional Name: (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propionic acid Formula: C59H84N14O14 MolecularWeight: 1213.38366

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)CC)C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CCCN4C(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC5=CC=CC=C5)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=CC=C5)N

InChI

InChI=1S/C59H84N14O14/c1-7-32(5)48(56(83)68-43(59(86)87)24-36-27-62-30-64-36)72-53(80)42(25-47(61)76)66-54(81)44(28-74)69-57(84)49(33(6)8-2)71-52(79)41(23-35-26-63-39-18-13-12-17-37(35)39)67-55(82)46-19-14-20-73(46)58(85)45(29-75)70-51(78)40(21-31(3)4)65-50(77)38(60)22-34-15-10-9-11-16-34/h9-13,15-18,26-27,30-33,38,40-46,48-49,63,74-75H,7-8,14,19-25,28-29,60H2,1-6H3,(H2,61,76)(H,62,64)(H,65,77)(H,66,81)(H,67,82)(H,68,83)(H,69,84)(H,70,78)(H,71,79)(H,72,80)(H,86,87)/t32-,33-,38-,40-,41-,42-,43-,44-,45-,46-,48-,49-/m0/s1