(2S,3S)-N-[(2S,3S)-1-[(3S,10S,13E)-10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanamide
PubChem CID: 101204326
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 | 6.0 |
| Iupac Name | (2S,3S)-N-[(2S,3S)-1-[(3S,10S,13E)-10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C34H53N5O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHBIMKKIABDMOU-GVGRRNCVSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.35 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.213 |
| Compound Name | (2S,3S)-N-[(2S,3S)-1-[(3S,10S,13E)-10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-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 | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.932594066666668 |
| Inchi | InChI=1S/C34H53N5O6/c1-10-20(4)27-31(40)35-17-15-23-19-24(13-14-25(23)44-9)45-26-16-18-39(30(26)33(42)36-27)34(43)28(21(5)11-2)37-32(41)29(38(7)8)22(6)12-3/h13-15,17,19-22,26-30H,10-12,16,18H2,1-9H3,(H,35,40)(H,36,42)(H,37,41)/b17-15+/t20?,21-,22-,26-,27-,28-,29-,30?/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2C1C(=O)N[C@H](C(=O)N/C=C/C3=C(C=CC(=C3)O2)OC)C(C)CC)NC(=O)[C@H]([C@@H](C)CC)N(C)C |
| 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