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Nostopeptin Bn920

PubChem CID: 10328447

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Compound Synonyms nostopeptin BN920, (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide, (2R)-2-acetamido-N1-((2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-(4-hydroxybenzyl)-15-isobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosan-12-yl)pentanediamide, (2R)-2-acetamido-N1-((2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-(4-hydroxybenzyl)-15-isobutyl-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl)pentanediamide, (2S)-2-acetamido-N-((2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-((4-hydroxyphenyl)methyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)pentanediamide, CHEMBL258219, SCHEMBL13518016, CHEBI:219451, DTXSID901335035
Topological Polar Surface Area 296.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 66.0
Isotope Atom Count 0.0
Molecular Complexity 1750.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
Prediction Hob 0.0
Xlogp 2.1
Molecular Formula C46H64N8O12
Prediction Swissadme 0.0
Inchi Key GSMBUVTZXAPMMN-QPFVWYQWSA-N
Fcsp3 0.5434782608695652
Logs -1.964
Rotatable Bond Count 13.0
Logd 0.36
Compound Name Nostopeptin Bn920
Prediction Hob Swissadme 0.0
Exact Mass 920.464
Formal Charge 0.0
Monoisotopic Mass 920.464
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 921.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.895229854545455
Inchi InChI=1S/C46H64N8O12/c1-24(2)21-33-41(60)49-32-18-20-37(58)54(44(32)63)35(23-28-11-9-8-10-12-28)45(64)53(7)34(22-29-13-15-30(56)16-14-29)42(61)51-38(25(3)4)46(65)66-26(5)39(43(62)50-33)52-40(59)31(48-27(6)55)17-19-36(47)57/h8-16,24-26,31-35,37-39,56,58H,17-23H2,1-7H3,(H2,47,57)(H,48,55)(H,49,60)(H,50,62)(H,51,61)(H,52,59)/t26-,31+,32+,33+,34+,35+,37-,38+,39+/m1/s1
Smiles C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0