(2S,5R,8S,11S,14S)-8-(4-azanylbutyl)-19-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-N-[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]-5-(1H-indol-3-ylmethyl)-11-[(1R)-1-oxidanylethyl]-3,6,9,12,20-pentakis(oxidanylidene)-2-(phenylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carboxamide

Systemtic Name: (2S,5R,8S,11S,14S)-8-(4-azanylbutyl)-19-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-N-[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]-5-(1H-indol-3-ylmethyl)-11-[(1R)-1-oxidanylethyl]-3,6,9,12,20-pentakis(oxidanylidene)-2-(phenylmethyl)-1,4,7,10,13-pentazacycloicosane-14-carboxamide Openeye Name: (2S,5R,8S,11S,14S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-2-benzyl-11-[(1R)-1-hydroxyethyl]-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide CAS Name: (2S,5R,8S,11S,14S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-2-(phenylmethyl)-1,4,7,10,13-pentazacycloeicosane-14-carboxamide IUPAC Name: (2S,5R,8S,11S,14S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-11-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carboxamide Traditional Name: (2S,5R,8S,11S,14S)-8-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-2-benzyl-11-[(1R)-1-hydroxyethyl]-N-[(1R,2R)-2-hydroxy-1-methylol-propyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,20-pentaketo-1,4,7,10,13-pentazacycloeicosane-14-carboxamide Formula: C51H70N10O10 MolecularWeight: 983.1625

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C(=O)NC(CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O

Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CCCCC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O

InChI

InChI=1S/C51H70N10O10/c1-30(63)43(29-62)60-47(67)39-22-12-11-21-38(55-45(65)36(53)25-32-15-5-3-6-16-32)46(66)58-41(26-33-17-7-4-8-18-33)49(69)59-42(27-34-28-54-37-20-10-9-19-35(34)37)50(70)56-40(23-13-14-24-52)48(68)61-44(31(2)64)51(71)57-39/h3-10,15-20,28,30-31,36,38-44,54,62-64H,11-14,21-27,29,52-53H2,1-2H3,(H,55,65)(H,56,70)(H,57,71)(H,58,66)(H,59,69)(H,60,67)(H,61,68)/t30-,31-,36-,38?,39+,40+,41+,42-,43-,44+/m1/s1