(2S)-N-[(2S)-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]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanamide
PubChem CID: 101204325
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC(C2)CC2CCC(C(C)C(CC(C)CCC3CCCCC3)CC3CCCCC3)C2C(C)CC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CN[C@H]C=O)N[C@H]C=O)NCC[C@H]C5C=O)N[C@@H]CCC))C))C=O)N/C=CcccO%13)ccc6OC)))))))))))))))))))))Ccccccc6))))))))))Ccccccc6 |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C2C(CCN2C(O)C(CC2CCCCC2)NC(O)CCC2CCCCC2)OC2CCCC(CCN1)C2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-N-[(2S)-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]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H47N5O6 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C2C(CCN2C(=O)C(Cc2ccccc2)NC(=O)CCc2ccccc2)Oc2cccc(c2)C=CN1 |
| Inchi Key | SNWHKTIWFKSSGY-LGCRCRCVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | nummularine h |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)NC, CN(C)C(C)=O, CNC, CNC(C)=O, c/C=C/NC(C)=O, cOC |
| Compound Name | (2S)-N-[(2S)-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]-1-oxo-3-phenylpropan-2-yl]-2-(methylamino)-3-phenylpropanamide |
| Exact Mass | 681.353 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 681.353 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 681.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C39H47N5O6/c1-5-25(2)34-37(46)41-20-18-28-24-29(16-17-32(28)49-4)50-33-19-21-44(35(33)38(47)43-34)39(48)31(23-27-14-10-7-11-15-27)42-36(45)30(40-3)22-26-12-8-6-9-13-26/h6-18,20,24-25,30-31,33-35,40H,5,19,21-23H2,1-4H3,(H,41,46)(H,42,45)(H,43,47)/b20-18+/t25?,30-,31-,33-,34-,35?/m0/s1 |
| Smiles | CCC(C)[C@H]1C(=O)N/C=C/C2=C(C=CC(=C2)O[C@H]3CCN(C3C(=O)N1)C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Nummularia (Plant) Rel Props:Reference:ISBN:9788185042084