13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid
PubChem CID: 44299404
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL294616, MCMMCRYPQBNCPH-DVKRWUGUSA-N, 13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid, BDBM50001683 |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,7R,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT271, NPT145 |
| Xlogp | -0.6 |
| Molecular Formula | C30H39N5O7S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCMMCRYPQBNCPH-DVKRWUGUSA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -2.484 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.051 |
| Compound Name | 13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 645.229 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 645.229 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 645.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.138202981818183 |
| Inchi | InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1 |
| Smiles | CC1([C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients