(4S)-4-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanylidene-1-[[2-oxidanylidene-2-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-phenyl-propan-2-yl]amino]ethyl]amino]butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanylidene-1-[[2-oxidanylidene-2-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-phenyl-propan-2-yl]amino]ethyl]amino]butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(1S)-2-[(2S)-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]pyrrolidin-1-yl]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2,6-diamino-1-oxohexyl]amino]-5-[[(2S)-3-hydroxy-1-[(2S)-2-[[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(2S)-3-hydroxy-1-[(2S)-2-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-2-[(2S)-2-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]pyrrolidino]-2-keto-1-methylol-ethyl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-keto-valeric acid Formula: C51H75N11O16 MolecularWeight: 1098.2053

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C3CCCN3C(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)N)O

InChI

InChI=1S/C51H75N11O16/c1-28(2)41(48(74)54-25-39(66)55-34(23-30-13-6-4-7-14-30)45(71)57-35(51(77)78)24-31-15-8-5-9-16-31)60-46(72)36(26-63)58-49(75)42(29(3)65)61-47(73)38-18-12-22-62(38)50(76)37(27-64)59-44(70)33(19-20-40(67)68)56-43(69)32(53)17-10-11-21-52/h4-9,13-16,28-29,32-38,41-42,63-65H,10-12,17-27,52-53H2,1-3H3,(H,54,74)(H,55,66)(H,56,69)(H,57,71)(H,58,75)(H,59,70)(H,60,72)(H,61,73)(H,67,68)(H,77,78)/t29-,32+,33+,34+,35+,36+,37+,38+,41+,42+/m1/s1