(4S)-5-[[(2S)-4-azanyl-1-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoic a

Systemtic Name: (4S)-5-[[(2S)-4-azanyl-1-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoic a Openeye Name: (4S)-5-[[(1S)-3-amino-1-[[(1S)-1-[[2-[[(1S,2R)-2-hydroxy-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]propyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-oxo-propyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-3-amino-1-[[(1S)-1-[[2-[[(1S,2R)-2-hydroxy-1-[[(1S)-1-(4-hydroxybenzyl)-2-[[(1S)-1-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-ethyl]carbamoyl]propyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-keto-propyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-valeric acid Formula: C49H79N13O19 MolecularWeight: 1154.22726

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N)O

InChI

InChI=1S/C49H79N13O19/c1-22(2)37(61-44(75)31(18-34(52)67)56-42(73)29(14-15-36(69)70)55-45(76)32(20-63)58-40(71)24(5)54-41(72)28(51)9-7-8-16-50)46(77)53-19-35(68)60-39(25(6)65)48(79)57-30(17-26-10-12-27(66)13-11-26)43(74)62-38(23(3)4)47(78)59-33(21-64)49(80)81/h10-13,22-25,28-33,37-39,63-66H,7-9,14-21,50-51H2,1-6H3,(H2,52,67)(H,53,77)(H,54,72)(H,55,76)(H,56,73)(H,57,79)(H,58,71)(H,59,78)(H,60,68)(H,61,75)(H,62,74)(H,69,70)(H,80,81)/t24-,25+,28-,29-,30-,31-,32-,33-,37-,38-,39-/m0/s1