2-(dimethylamino)-N-[1-[(13Z)-16-methoxy-10-(2-methylpropyl)-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
PubChem CID: 102155153
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(dimethylamino)-N-[1-[(13Z)-16-methoxy-10-(2-methylpropyl)-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C34H53N5O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNBWNLPBFQTODE-OWBHPGMISA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.729 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.896 |
| Compound Name | 2-(dimethylamino)-N-[1-[(13Z)-16-methoxy-10-(2-methylpropyl)-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 627.4 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 627.4 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 627.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.9325940666666686 |
| Inchi | InChI=1S/C34H53N5O6/c1-20(2)16-25-31(40)35-14-12-23-19-24(10-11-28(23)44-9)45-29-13-15-39(30(29)33(42)36-25)34(43)26(17-21(3)4)37-32(41)27(38(7)8)18-22(5)6/h10-12,14,19-22,25-27,29-30H,13,15-18H2,1-9H3,(H,35,40)(H,36,42)(H,37,41)/b14-12- |
| Smiles | CC(C)CC1C(=O)N/C=C\C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC(C)C)N(C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients