H-Phe-Ile-Thr-Val-His-NH2
PubChem CID: 102149911
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| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanamide |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C30H46N8O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSHFRTOOSOEXRR-UPUZMWPMSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.071 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.665 |
| Compound Name | H-Phe-Ile-Thr-Val-His-NH2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.354 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.354 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 614.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.913137600000001 |
| Inchi | InChI=1S/C30H46N8O6/c1-6-17(4)24(37-27(41)21(31)12-19-10-8-7-9-11-19)29(43)38-25(18(5)39)30(44)36-23(16(2)3)28(42)35-22(26(32)40)13-20-14-33-15-34-20/h7-11,14-18,21-25,39H,6,12-13,31H2,1-5H3,(H2,32,40)(H,33,34)(H,35,42)(H,36,44)(H,37,41)(H,38,43)/t17-,18+,21-,22-,23-,24-,25-/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)N |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crossopetalum Gaumeri (Plant) Rel Props:Source_db:cmaup_ingredients