H-Cys-Tyr-D-Ile-Gln-Ser-Cys-Pro-Ile-Gly-NH2
PubChem CID: 162895622
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| Topological Polar Surface Area | 379.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S)-N-[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanediamide |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C42H67N11O12S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MAOSLUBGVKVOCE-CPPCOKNQSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -1.162 |
| Rotatable Bond Count | 28.0 |
| Logd | 0.286 |
| Compound Name | H-Cys-Tyr-D-Ile-Gln-Ser-Cys-Pro-Ile-Gly-NH2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 981.441 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 981.441 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 982.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.097890056716419 |
| Inchi | InChI=1S/C42H67N11O12S2/c1-5-21(3)33(40(63)46-17-32(45)57)52-39(62)30-8-7-15-53(30)42(65)29(20-67)50-38(61)28(18-54)49-36(59)26(13-14-31(44)56)47-41(64)34(22(4)6-2)51-37(60)27(48-35(58)25(43)19-66)16-23-9-11-24(55)12-10-23/h9-12,21-22,25-30,33-34,54-55,66-67H,5-8,13-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H,46,63)(H,47,64)(H,48,58)(H,49,59)(H,50,61)(H,51,60)(H,52,62)/t21-,22+,25-,26-,27-,28-,29-,30-,33-,34+/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CS)N |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Entada Rheedei (Plant) Rel Props:Source_db:cmaup_ingredients