Adouetine Z
PubChem CID: 5281579
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| Compound Synonyms | Adouetine Z, C09995, (2S)-N-[(2Z,6S,9S,10R)-6-benzyl-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-1-[(2S)-2-(dimethylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide, AC1NQYNY, (2S)-N-((2Z,6S,9S,10R)-6-benzyl-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo(10.2.2)hexadeca-1(14),2,12,15-tetraen-9-yl)-1-((2S)-2-(dimethylamino)-3-phenyl-propanoyl)pyrrolidine-2-carboxamide, (2S)-N-((3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-1-((2S)-2-(dimethylamino)-3-phenylpropanoyl)pyrrolidine-2-carboxamide, (2S)-N-[(3R,4S,7S,10Z)-7-BENZYL-5,8-DIOXO-3-PHENYL-2-OXA-6,9-DIAZABICYCLO[10.2.2]HEXADECA-1(14),10,12,15-TETRAEN-4-YL]-1-[(2S)-2-(DIMETHYLAMINO)-3-PHENYLPROPANOYL]PYRROLIDINE-2-CARBOXAMIDE, CHEBI:2494, Q27105688 |
|---|---|
| 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)CC(C2CCCCC2)C(CC(C)C2CCCC2C(C)CCC2CCCCC2)C(C)CC1CC1CCCCC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | O=CN/C=Ccccccc6))O[C@@H][C@@H]C=O)N[C@H]%14Ccccccc6))))))))))NC=O)[C@@H]CCCN5C=O)[C@@H]NC)C))Ccccccc6)))))))))))))))))cccccc6 |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1NCCC2CCC(CC2)OC(C2CCCCC2)C(NC(O)C2CCCN2C(O)CCC2CCCCC2)C(O)NC1CC1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-N-[(3R,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H45N5O5 |
| Scaffold Graph Node Bond Level | O=C1NC=Cc2ccc(cc2)OC(c2ccccc2)C(NC(=O)C2CCCN2C(=O)CCc2ccccc2)C(=O)NC1Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQGSMNQYDWWZGF-RLLMKXODSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.891 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.568 |
| Synonyms | adouetine z |
| 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 | Adouetine Z |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 699.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 699.342 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 699.8 |
| 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 |
| Esol | -8.195020861538463 |
| Inchi | InChI=1S/C42H45N5O5/c1-46(2)36(28-31-15-8-4-9-16-31)42(51)47-26-12-19-35(47)40(49)45-37-38(32-17-10-5-11-18-32)52-33-22-20-29(21-23-33)24-25-43-39(48)34(44-41(37)50)27-30-13-6-3-7-14-30/h3-11,13-18,20-25,34-38H,12,19,26-28H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/b25-24-/t34-,35-,36-,37-,38+/m0/s1 |
| Smiles | CN(C)[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@H]3[C@H](OC4=CC=C(C=C4)/C=C\NC(=O)[C@@H](NC3=O)CC5=CC=CC=C5)C6=CC=CC=C6 |
| Nring | 3.0 |
| 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 Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Waltheria Indica (Plant) Rel Props:Reference:ISBN:9788185042053