CID 5311489
PubChem CID: 5311489
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| Compound Synonyms | Tryptase, acetic acid, tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate, Trypsin from bovin pancreas, WGWZNYKOUXOZTC-NAGNLMCHSA-N, AKOS040763733 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 274.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC(C)CCC1CCCCC1)CCC(C)CC1CCC2CCC(C)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CC=O)O.OC[C@@H]C=O)N[C@H]C=O)NcccC)ccc6)oc=O)cc6)))))))))))CCCN=CN)N)))))))))NC=O)[C@H]Ccccccc6)))))))NC=O)OCC)C)C |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCC(O)NCC(O)NC1CCC2CCC(O)OC2C1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | acetic acid, tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H47N7O10 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)NCC(=O)NCC(=O)Nc1ccc2ccc(=O)oc2c1 |
| Inchi Key | WGWZNYKOUXOZTC-NAGNLMCHSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | trypsin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CN=C(N)N, CNC(C)=O, CO, COC(=O)NC, c=O, cNC(C)=O, coc |
| Compound Name | CID 5311489 |
| Exact Mass | 725.338 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 725.338 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 725.8 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H43N7O8.C2H4O2/c1-19-15-21(17-26-22(19)12-13-27(42)47-26)37-28(43)23(11-8-14-36-31(34)35)38-30(45)25(18-41)39-29(44)24(16-20-9-6-5-7-10-20)40-32(46)48-33(2,3)4, 1-2(3)4/h5-7,9-10,12-13,15,17,23-25,41H,8,11,14,16,18H2,1-4H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)(H4,34,35,36), 1H3,(H,3,4)/t23-,24-,25-, /m0./s1 |
| Smiles | CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CC(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
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