(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoic acid

Systemtic Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoic acid Openeye Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoic acid CAS Name: (2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxybutanoic acid IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid Traditional Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]prolyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butyric acid Formula: C44H66N12O16 MolecularWeight: 1019.06564

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CO)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N)O

InChI

InChI=1S/C44H66N12O16/c1-20(2)33(43(70)56-13-5-6-31(56)41(68)50-28(14-23-7-9-25(61)10-8-23)38(65)55-35(22(4)60)44(71)72)53-39(66)29(15-24-16-47-19-48-24)51-42(69)34(21(3)59)54-40(67)30(18-58)52-37(64)27(11-12-32(46)62)49-36(63)26(45)17-57/h7-10,16,19-22,26-31,33-35,57-61H,5-6,11-15,17-18,45H2,1-4H3,(H2,46,62)(H,47,48)(H,49,63)(H,50,68)(H,51,69)(H,52,64)(H,53,66)(H,54,67)(H,55,65)(H,71,72)/t21-,22-,26+,27+,28+,29+,30+,31+,33+,34+,35+/m1/s1