(2S)-2-[[(3S,6S,9R,12S,15R)-3-benzyl-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID: 162849205
Connections displayed (default: 10).
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| Topological Polar Surface Area | 300.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-[[(3S,6S,9R,12S,15R)-3-benzyl-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C42H62N10O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSKBLBJGHGFEGG-NWCJHBDQSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.651 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.516 |
| Compound Name | (2S)-2-[[(3S,6S,9R,12S,15R)-3-benzyl-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 850.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 850.47 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 851.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.861191570491804 |
| Inchi | InChI=1S/C42H62N10O9/c1-24(2)34-38(57)47-30(18-16-28-17-19-33(53)25(3)22-28)39(58)52(5)26(4)35(54)48-32(23-27-12-7-6-8-13-27)36(55)45-20-10-9-14-29(37(56)51-34)49-42(61)50-31(40(59)60)15-11-21-46-41(43)44/h6-8,12-13,17,19,22,24,26,29-32,34,53H,9-11,14-16,18,20-21,23H2,1-5H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t26-,29+,30+,31-,32-,34-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CCC2=CC(=C(C=C2)O)C)C(C)C)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients