(4S)-4-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(1S,2R)-2-hydroxy-1-[[(1S)-2-[[2-[[(1S)-3-hydroxy-1-[[(1S,2R)-2-hydroxy-1-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]propyl]carbamoyl]-3-oxo-propyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[2-[[(2S)-4-hydroxy-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[2-[[(2S)-4-hydroxy-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(1S,2R)-2-hydroxy-1-[[(1S)-1-(4-hydroxybenzyl)-2-[[2-[[(1S)-3-hydroxy-1-[[(1S,2R)-2-hydroxy-1-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]propyl]carbamoyl]-3-keto-propyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]propyl]amino]-5-keto-valeric acid Formula: C54H70N10O18 MolecularWeight: 1147.1898

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](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@@H](C)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N

InChI

InChI=1S/C54H70N10O18/c1-5-26(2)44(55)51(78)60-38(21-30-12-16-33(68)17-13-30)49(76)59-36(18-19-42(70)71)48(75)63-45(27(3)65)52(79)61-37(20-29-10-14-32(67)15-11-29)47(74)57-25-41(69)58-39(23-43(72)73)50(77)64-46(28(4)66)53(80)62-40(54(81)82)22-31-24-56-35-9-7-6-8-34(31)35/h6-17,24,26-28,36-40,44-46,56,65-68H,5,18-23,25,55H2,1-4H3,(H,57,74)(H,58,69)(H,59,76)(H,60,78)(H,61,79)(H,62,80)(H,63,75)(H,64,77)(H,70,71)(H,72,73)(H,81,82)/t26-,27+,28+,36-,37-,38-,39-,40-,44-,45-,46-/m0/s1