| CAS Number | 1883545-52-5 |
| Catalog Number | AG01ENMA(AGN-PC-3H45PI) |
| Chemical Name | MM-102 (TFA) |
| IUPAC Name | N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C35H49F2N7O4.C2HF3O2/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24;3-2(4,5)1(6)7/h11-18,22,27-28H,5-10,19-21H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H4,38,39,40);(H,6,7)/t27-;/m0./s1 |
| InChI Key | ZRKTWBXVGMHWHM-YCBFMBTMSA-N |
| MDL Number | MFCD29472272 |
| Molecular Formula | C37H50F5N7O6 |
| Molecular Weight | 783.8282 |
| SMILES | C1(NC(=O)[C@@H](NC(=O)C(CC)(NC(=O)C(C)C)CC)CCCNC(N)=N)(C(NC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)=O)CCCC1.C(=O)(O)C(F)(F)F |
| Synonyms | MM-102 (TFA),
MM-102 trifluoroacetate,
1883545-52-5,
MM-102 (trifluoroacetate),
HY-12220A,
MM 102,
AKOS025147346,
CS-5186,
1-[[(2S)-5-[(Aminoiminomethyl)amino]-2-[[2-ethyl-2-[(2-methyl-1-oxopropyl)amino]-1-oxobutyl]amino]-1-oxopentyl]amino]-N-[bis(4-fluorophenyl)methyl]-cyclopentanecarboxamide trifluoroacetate,
1-[[(2S)-5-[(Aminoiminomethyl)amino]-2-[[2-ethyl-2-[(2-methyl-1-oxopropyl)amino]-1-oxobutyl]amino]-1-oxopentyl]amino]-N-[bis(4-fluorophenyl)methyl]-cyclopentanecarboxamidetrifluoroacetate,
|
| Complexity | 1170 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 783.374g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 55 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 783.842g/mol |
| Monoisotopic Mass | 783.374g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 218A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number