(2S)-1-[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidine-2-carboxylic acid Openeye Name: (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carboxylic acid CAS Name: (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-methyl-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinecarboxylic acid IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid Traditional Name: (2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]proline Formula: C59H93N19O18 MolecularWeight: 1356.48622

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)N2CCCC2C(=O)O)NC(=O)CNC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)C(C(C)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)O)N)O

InChI

InChI=1S/C59H93N19O18/c1-28(2)45(75-43(84)25-67-48(85)37(22-32-12-8-7-9-13-32)72-56(93)47(31(6)81)77-53(90)44(62)30(5)80)54(91)73-38(23-33-24-65-27-68-33)52(89)70-36(17-19-42(61)83)51(88)76-46(29(3)4)55(92)71-34(14-10-20-66-59(63)64)49(86)69-35(16-18-41(60)82)50(87)74-39(26-79)57(94)78-21-11-15-40(78)58(95)96/h7-9,12-13,24,27-31,34-40,44-47,79-81H,10-11,14-23,25-26,62H2,1-6H3,(H2,60,82)(H2,61,83)(H,65,68)(H,67,85)(H,69,86)(H,70,89)(H,71,92)(H,72,93)(H,73,91)(H,74,87)(H,75,84)(H,76,88)(H,77,90)(H,95,96)(H4,63,64,66)/t30-,31-,34+,35+,36+,37+,38+,39+,40+,44+,45+,46+,47+/m1/s1