(2S)-2-[[(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C41H65N11O18 MolecularWeight: 1000.0177

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(C(C)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C41H65N11O18/c1-6-17(2)31(50-37(65)30(43)18(3)55)38(66)52-33(20(5)57)40(68)49-25(15-53)34(62)45-13-28(60)44-14-29(61)46-26(16-54)36(64)51-32(19(4)56)39(67)47-23(12-27(42)59)35(63)48-24(41(69)70)11-21-7-9-22(58)10-8-21/h7-10,17-20,23-26,30-33,53-58H,6,11-16,43H2,1-5H3,(H2,42,59)(H,44,60)(H,45,62)(H,46,61)(H,47,67)(H,48,63)(H,49,68)(H,50,65)(H,51,64)(H,52,66)(H,69,70)/t17-,18+,19+,20+,23-,24-,25-,26-,30-,31-,32-,33-/m0/s1