Adouetine X
PubChem CID: 5281577
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| Compound Synonyms | Adouetine X, 19542-37-1, CHEBI:2492, DTXSID60415136, (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide, C09993, (2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10S)-10-isopropyl-6-[(1S)-1-methylpropyl]-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-4-methyl-pentanamide, AC1NQYNS, (2S)-2-(dimethylamino)-N-((2Z,6S,9S,10S)-10-isopropyl-6-((1S)-1-methylpropyl)-5,8-dioxo-11-oxa-4,7-diazabicyclo(10.2.2)hexadeca-1(14),2,12,15-tetraen-9-yl)-4-methyl-pentanamide, (2S)-N-((3S,4S,7S,10Z)-7-((2S)-butan-2-yl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-4-methylpentanamide, CHEMBL2372383, DTXCID80365987, Q27105686 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC(CCCC(C)CC1)CC2 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CC[C@@H][C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))CCC)C))))))[C@@H]Occcc/C=CNC%14=O)))))cc6)))))))CC)C)))))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCOC2CCC(CCNC(O)CN1)CC2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H44N4O4 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)CCOc2ccc(cc2)C=CN1 |
| Inchi Key | OMVRKRVDDRUXPW-RJJCKBEYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | adouetine x |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | Adouetine X |
| Exact Mass | 500.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.336 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-/t19-,22-,23-,24-,25-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC(C)C)N(C)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Waltheria Indica (Plant) Rel Props:Reference:ISBN:9788185042053