(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Systemtic Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Openeye Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propionic acid Formula: C58H82N18O13 MolecularWeight: 1239.38448

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)NC(CC2=CN=CN2)C(=O)NC(C(C)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)C(CC5=CC=C(C=C5)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)N)O

InChI

InChI=1S/C58H82N18O13/c1-29(2)17-41(70-49(80)38(59)19-32-12-14-36(78)15-13-32)51(82)74-45(23-47(60)79)54(85)69-40(11-8-16-65-58(61)62)50(81)72-43(21-34-25-63-27-67-34)53(84)71-42(18-30(3)4)52(83)73-44(22-35-26-64-28-68-35)55(86)76-48(31(5)77)56(87)75-46(57(88)89)20-33-24-66-39-10-7-6-9-37(33)39/h6-7,9-10,12-15,24-31,38,40-46,48,66,77-78H,8,11,16-23,59H2,1-5H3,(H2,60,79)(H,63,67)(H,64,68)(H,69,85)(H,70,80)(H,71,84)(H,72,81)(H,73,83)(H,74,82)(H,75,87)(H,76,86)(H,88,89)(H4,61,62,65)/t31-,38+,40+,41+,42+,43+,44+,45+,46+,48+/m1/s1