L-Prolinamide, N,N-dimethyl-L-phenylalanyl-N-[(3R,4S,7S)-5,8-dioxo-3-phenyl-7-(phenylmethyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-
PubChem CID: 5316561
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| Compound Synonyms | DTXSID301099738, L-Prolinamide, N,N-dimethyl-L-phenylalanyl-N-[(3R,4S,7S)-5,8-dioxo-3-phenyl-7-(phenylmethyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]- |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(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-[2-(dimethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C42H45N5O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQGSMNQYDWWZGF-IZHYLOQSSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.104 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.961 |
| Compound Name | L-Prolinamide, N,N-dimethyl-L-phenylalanyl-N-[(3R,4S,7S)-5,8-dioxo-3-phenyl-7-(phenylmethyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]- |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| 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- |
| Smiles | CN(C)C(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC3C(OC4=CC=C(C=C4)/C=C\NC(=O)C(NC3=O)CC5=CC=CC=C5)C6=CC=CC=C6 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Waltheria Americana (Plant) Rel Props:Source_db:cmaup_ingredients