H-D-Cys(1)-Tyr-Ile-Gln-Asn-D-Cys(1)-D-Pro-Arg-Gly-NH2
PubChem CID: 122130350
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| Compound Synonyms | OXDZADMCOWPSOC-QLXQSAPRSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 515.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)CCC(C)C(CC2CCCCC2)CC(C)CCCCCC(C(C)C2CCCC2)CC(C)CC1 |
| Np Classifier Class | Cyclic peptides |
| Deep Smiles | CC[C@@H][C@@H]NC=O)[C@H]Ccccccc6))O))))))NC=O)[C@H]N)CSSC[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC%20=O)))CCC=O)N)))))))CC=O)N))))))C=O)NCCC[C@@H]5C=O)N[C@H]C=O)NCC=O)N)))))CCCN=CN)N)))))))))))))))))))))))))))C |
| Heavy Atom Count | 72.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)CNC(O)C(CC2CCCCC2)NC(O)CCSSCC(C(O)N2CCCC2)NC(O)CN1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1990.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-1-[(4S,7S,10S,13S,16S,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H67N15O12S2 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1 |
| Inchi Key | OXDZADMCOWPSOC-QLXQSAPRSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | polygalacturonase |
| Esol Class | Very soluble |
| Functional Groups | CC(N)=O, CN, CN(C)C(C)=O, CN=C(N)N, CNC(C)=O, CSSC, cO |
| Compound Name | H-D-Cys(1)-Tyr-Ile-Gln-Asn-D-Cys(1)-D-Pro-Arg-Gly-NH2 |
| Exact Mass | 1049.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1049.45 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 1050.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)/t21-,24+,25-,26-,27-,28-,29+,30+,34-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSSC[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Carambola (Plant) Rel Props:Reference:ISBN:9788172360818