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

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-1-carboxy-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-hydroxy-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-hydroxy-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[[(1S)-1-benzyl-2-[[(1S)-1-carboxy-4-guanidino-butyl]amino]-2-keto-ethyl]carbamoyl]-4-hydroxy-4-keto-butyl]carbamoyl]-2-methyl-propyl]amino]-5-keto-valeric acid Formula: C56H83N13O20 MolecularWeight: 1258.33332

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O

InChI

InChI=1S/C56H83N13O20/c1-27(2)44(53(86)63-33(17-20-40(73)74)46(79)65-37(24-30-10-7-6-8-11-30)50(83)64-36(55(88)89)12-9-23-60-56(58)59)68-47(80)34(18-21-41(75)76)61-49(82)38(25-31-13-15-32(72)16-14-31)66-51(84)39(26-70)67-54(87)45(28(3)4)69-48(81)35(19-22-42(77)78)62-52(85)43(57)29(5)71/h6-8,10-11,13-16,27-29,33-39,43-45,70-72H,9,12,17-26,57H2,1-5H3,(H,61,82)(H,62,85)(H,63,86)(H,64,83)(H,65,79)(H,66,84)(H,67,87)(H,68,80)(H,69,81)(H,73,74)(H,75,76)(H,77,78)(H,88,89)(H4,58,59,60)/t29-,33+,34+,35+,36+,37+,38+,39+,43+,44+,45+/m1/s1