N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide
PubChem CID: 163077447
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| Topological Polar Surface Area | 90.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C30H42N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBQJWOFQCTULPN-CFZPAZQDSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -4.686 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.688 |
| Compound Name | N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3a,6a-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.326 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 506.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1247338000000004 |
| Inchi | InChI=1S/C30H42N4O3/c1-19(31-7)25(35)33-24(28(2,3)4)27(37)34-18-17-29(5)16-15-23(30(29,34)6)32-26(36)22-14-10-12-20-11-8-9-13-21(20)22/h8-14,19,23-24,31H,15-18H2,1-7H3,(H,32,36)(H,33,35)/t19-,23-,24+,29+,30+/m0/s1 |
| Smiles | C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@]2([C@]1([C@H](CC2)NC(=O)C3=CC=CC4=CC=CC=C43)C)C)C(C)(C)C)NC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients