(3S)-3-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S,3S)-3-methyl-1-oxidanylidene-1-[[(2S)-3-oxidanyl-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic

Systemtic Name: (3S)-3-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S,3S)-3-methyl-1-oxidanylidene-1-[[(2S)-3-oxidanyl-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic Openeye Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S,2R)-1-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C59H90N16O15 MolecularWeight: 1263.4441

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=CC=C3)N

InChI

InChI=1S/C59H90N16O15/c1-6-33(4)47(56(87)73-45(30-76)55(86)75-48(34(5)77)57(88)72-44(58(89)90)26-36-18-11-8-12-19-36)74-51(82)40(21-15-23-65-59(62)63)68-53(84)42(27-37-29-64-31-66-37)70-54(85)43(28-46(78)79)71-50(81)39(20-13-14-22-60)67-52(83)41(24-32(2)3)69-49(80)38(61)25-35-16-9-7-10-17-35/h7-12,16-19,29,31-34,38-45,47-48,76-77H,6,13-15,20-28,30,60-61H2,1-5H3,(H,64,66)(H,67,83)(H,68,84)(H,69,80)(H,70,85)(H,71,81)(H,72,88)(H,73,87)(H,74,82)(H,75,86)(H,78,79)(H,89,90)(H4,62,63,65)/t33-,34+,38-,39-,40-,41-,42-,43-,44-,45-,47-,48-/m0/s1