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4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-2-[[(1S,2S,3S,4R,5R,6R,10R,12S)-8,14-diamino-3,4-bis[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-2-yl]oxy]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide

PubChem CID: 16091864

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Compound Synonyms CHEMBL582937, CHEMBL1197701, BDBM50298710
Topological Polar Surface Area 449.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 81.0
Isotope Atom Count 0.0
Molecular Complexity 2530.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-2-[[(1S,2S,3S,4R,5R,6R,10R,12S)-8,14-diamino-3,4-bis[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-2-yl]oxy]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C44H46Br8N20O9
Prediction Swissadme 0.0
Inchi Key YJHWJTAJYZABEV-TVGYVYHUSA-N
Fcsp3 0.4545454545454545
Logs -7.744
Rotatable Bond Count 14.0
Logd 3.072
Compound Name 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-2-[[(1S,2S,3S,4R,5R,6R,10R,12S)-8,14-diamino-3,4-bis[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-2-yl]oxy]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide
Prediction Hob Swissadme 0.0
Exact Mass 1637.71
Formal Charge 0.0
Monoisotopic Mass 1629.72
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 1638.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Esol -10.780849049382718
Inchi InChI=1S/C44H46Br8N20O9/c45-13-1-17(61-25(13)49)29(73)57-5-9-11(7-59-31(75)19-3-15(47)27(51)63-19)23(41-21(9)43(77)35(67-39(55)71-43)80-33(41)65-37(53)69-41)79-24-12(8-60-32(76)20-4-16(48)28(52)64-20)10(6-58-30(74)18-2-14(46)26(50)62-18)22-42(24)34(66-38(54)70-42)81-36-44(22,78)72-40(56)68-36/h1-4,9-12,21-24,33-36,61-64,77-78H,5-8H2,(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H3,53,65,69)(H3,54,66,70)(H3,55,67,71)(H3,56,68,72)/t9-,10-,11-,12-,21-,22+,23+,24+,33+,34+,35-,36-,41+,42+,43-,44-/m1/s1
Smiles C1=C(NC(=C1Br)Br)C(=O)NC[C@@H]2[C@H]([C@@H]([C@@]34[C@@H]2[C@]5([C@H](N=C(N5)N)O[C@@H]3N=C(N4)N)O)O[C@H]6[C@@H]([C@H]([C@H]7[C@@]68[C@@H](N=C(N8)N)O[C@@H]9[C@]7(NC(=N9)N)O)CNC(=O)C1=CC(=C(N1)Br)Br)CNC(=O)C1=CC(=C(N1)Br)Br)CNC(=O)C1=CC(=C(N1)Br)Br
Nring 12.0
Defined Bond Stereocenter Count 0.0

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