(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-[[(1S)-1-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-5-[[(2S)-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-[[(1S)-1-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]carbamoyl]-3-methyl-butyl]amino]-5-keto-valeric acid Formula: C56H92N16O17 MolecularWeight: 1261.42668

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)N)O

InChI

InChI=1S/C56H92N16O17/c1-27(2)23-37(68-49(83)39(26-42(77)78)69-51(85)40-13-10-22-72(40)53(87)33(57)25-31-14-16-32(74)17-15-31)48(82)65-34(11-8-20-62-55(58)59)45(79)64-35(12-9-21-63-56(60)61)47(81)70-43(29(5)6)52(86)66-36(18-19-41(75)76)46(80)67-38(24-28(3)4)50(84)71-44(30(7)73)54(88)89/h14-17,27-30,33-40,43-44,73-74H,8-13,18-26,57H2,1-7H3,(H,64,79)(H,65,82)(H,66,86)(H,67,80)(H,68,83)(H,69,85)(H,70,81)(H,71,84)(H,75,76)(H,77,78)(H,88,89)(H4,58,59,62)(H4,60,61,63)/t30-,33+,34+,35+,36+,37+,38+,39+,40+,43+,44+/m1/s1