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

Systemtic Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoic acid Openeye Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoic acid CAS Name: (2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-1,5-dioxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxybutanoic acid IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid Traditional Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butyric acid Formula: C50H72N12O17 MolecularWeight: 1113.17688

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)O)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)N)O

InChI

InChI=1S/C50H72N12O17/c1-24(2)19-32(46(74)61-41(25(3)64)50(78)79)58-48(76)37-5-4-18-62(37)49(77)35(21-27-8-12-29(66)13-9-27)59-47(75)36(23-63)60-45(73)34(22-40(54)69)57-44(72)33(20-26-6-10-28(65)11-7-26)56-43(71)31(15-17-39(53)68)55-42(70)30(51)14-16-38(52)67/h6-13,24-25,30-37,41,63-66H,4-5,14-23,51H2,1-3H3,(H2,52,67)(H2,53,68)(H2,54,69)(H,55,70)(H,56,71)(H,57,72)(H,58,76)(H,59,75)(H,60,73)(H,61,74)(H,78,79)/t25-,30+,31+,32+,33+,34+,35+,36+,37+,41+/m1/s1