H-Lys-D-Dap(1)-Ser-Ser-Dha(ureido)(ureido)-Arg-(1)
PubChem CID: 162941756
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| Topological Polar Surface Area | 373.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2,6-diamino-N-[(3S,6Z,9S,12S,15R)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]hexanamide |
| Prediction Hob | 0.0 |
| Xlogp | -6.5 |
| Molecular Formula | C25H43N13O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSXVWDMIKQAUDT-QBSSOLQPSA-N |
| Fcsp3 | 0.6 |
| Logs | -0.267 |
| Rotatable Bond Count | 10.0 |
| Logd | -2.223 |
| Compound Name | H-Lys-D-Dap(1)-Ser-Ser-Dha(ureido)(ureido)-Arg-(1) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 669.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 669.331 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 669.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8784462000000022 |
| Inchi | InChI=1S/C25H43N13O9/c26-5-2-1-3-11(27)18(41)33-13-7-31-23(46)17(12-4-6-30-24(28)37-12)38-20(43)14(8-32-25(29)47)34-21(44)15(9-39)36-22(45)16(10-40)35-19(13)42/h8,11-13,15-17,39-40H,1-7,9-10,26-27H2,(H,31,46)(H,33,41)(H,34,44)(H,35,42)(H,36,45)(H,38,43)(H3,28,30,37)(H3,29,32,47)/b14-8-/t11-,12+,13+,15-,16-,17-/m0/s1 |
| Smiles | C1CN=C(N[C@H]1[C@H]2C(=O)NC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)[C@H](CCCCN)N)N |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Filicinus (Plant) Rel Props:Source_db:cmaup_ingredients