H-Ile-Tyr-Glu-Pro-Glu-Ile-Ala-NH2
PubChem CID: 163185874
Connections displayed (default: 10).
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| Topological Polar Surface Area | 330.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C39H60N8O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTTWVWCMIXBJDI-ZBKHOHQESA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.016 |
| Rotatable Bond Count | 24.0 |
| Logd | 0.157 |
| Compound Name | H-Ile-Tyr-Glu-Pro-Glu-Ile-Ala-NH2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 832.433 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 832.433 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 832.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.292662837288138 |
| Inchi | InChI=1S/C39H60N8O12/c1-6-20(3)31(40)37(57)45-27(19-23-10-12-24(48)13-11-23)35(55)44-26(15-17-30(51)52)39(59)47-18-8-9-28(47)36(56)43-25(14-16-29(49)50)34(54)46-32(21(4)7-2)38(58)42-22(5)33(41)53/h10-13,20-22,25-28,31-32,48H,6-9,14-19,40H2,1-5H3,(H2,41,53)(H,42,58)(H,43,56)(H,44,55)(H,45,57)(H,46,54)(H,49,50)(H,51,52)/t20-,21-,22-,25-,26-,27-,28-,31-,32-/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N)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