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(2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanamide

PubChem CID: 102146051

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 120.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCC2CCC(CC2)CC2CCCC2C(C)CC1
Np Classifier Class Ansa peptide alkaloids
Deep Smiles CC[C@H][C@@H]NC=O)[C@@H][C@H]CCN5C=O)[C@@H]NC=O)[C@H][C@H]CC))C))NC)C)))))CCC)C))))))))Occcc/C=CNC%14=O)))))cc6))))))))))))C
Heavy Atom Count 43.0
Classyfire Class Carboxylic acids and derivatives
Scaffold Graph Node Level OC1CNC(O)C2NCCC2OC2CCC(CCN1)CC2
Classyfire Subclass Amino acids, peptides, and analogues
Isotope Atom Count 0.0
Molecular Complexity 992.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanamide
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Organic acids and derivatives
Xlogp 5.0
Gsk 4 400 Rule False
Molecular Formula C33H51N5O5
Scaffold Graph Node Bond Level O=C1CNC(=O)C2NCCC2Oc2ccc(cc2)C=CN1
Prediction Swissadme 0.0
Inchi Key AOJOFALXLFIDNA-LPAABWEISA-N
Silicos It Class Poorly soluble
Fcsp3 0.6363636363636364
Logs -5.231
Rotatable Bond Count 10.0
Logd 3.425
Synonyms mauritine d, mauritinen d
Esol Class Poorly soluble
Functional Groups CN(C)C, CN(C)C(C)=O, CNC(C)=O, c/C=CNC(C)=O, cOC
Compound Name (2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanamide
Prediction Hob Swissadme 0.0
Exact Mass 597.389
Formal Charge 0.0
Monoisotopic Mass 597.389
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 597.8
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -6.83592201395349
Inchi InChI=1S/C33H51N5O5/c1-9-21(5)27-30(39)34-17-15-23-11-13-24(14-12-23)43-26-16-18-38(29(26)32(41)36-27)33(42)25(19-20(3)4)35-31(40)28(37(7)8)22(6)10-2/h11-15,17,20-22,25-29H,9-10,16,18-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)/b17-15-/t21-,22+,25+,26+,27+,28+,29+/m1/s1
Smiles CC[C@@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]3CCN([C@@H]3C(=O)N1)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids, Amino acids and Peptides
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Peptide alkaloids

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