| CAS Number | 445479-97-0 |
| Catalog Number | AG0071KH(AGN-PC-03L0YF) |
| Chemical Name | 2-[(ISOPROPYLAMINOCARBONYL)AMINO]-N-[2-[[CIS-2-[[4-(METHYLTHIO)BENZOYL]AMINO]CYCLOHEXYL]AMINO]-2-OXOETHYL]-5-(TRIFLUOROMETHYL)BENZAMIDE |
| IUPAC Name | N-[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide |
| InChI | InChI=1S/C28H34F3N5O4S/c1-16(2)33-27(40)36-21-13-10-18(28(29,30)31)14-20(21)26(39)32-15-24(37)34-22-6-4-5-7-23(22)35-25(38)17-8-11-19(41-3)12-9-17/h8-14,16,22-23H,4-7,15H2,1-3H3,(H,32,39)(H,34,37)(H,35,38)(H2,33,36,40)/t22-,23+/m1/s1 |
| InChI Key | IBPXYDUJQWENPM-PKTZIBPZSA-N |
| MDL Number | MFCD11519960 |
| Molecular Formula | C28H34F3N5O4S |
| Molecular Weight | 593.6609 |
| SMILES | C(NCC(N[C@H]1CCCC[C@H]1NC(=O)C1=CC=C(SC)C=C1)=O)(=O)C1=CC(C(F)(F)F)=CC=C1NC(NC(C)C)=O |
| Synonyms | 445479-97-0,
BMS CCR2 22,
2-(3-Isopropylureido)-N-(2-((cis-2-(4-(methylthio)benzamido)cyclohexyl)amino)-2-oxoethyl)-5-(trifluoromethyl)benzamide,
2-[(ISOPROPYLAMINOCARBONYL)AMINO]-N-[2-[[CIS-2-[[4-(METHYLTHIO)BENZOYL]AMINO]CYCLOHEXYL]AMINO]-2-OXOETHYL]-5-(TRIFLUOROMETHYL)BENZAMIDE,
SCHEMBL3885399,
CTK4I8306,
DTXSID20722035,
ZINC107020825,
B7280,
N-[2-({(1R,2S)-2-[4-(Methylsulfanyl)benzamido]cyclohexyl}amino)-2-oxoethyl]-2-{[(propan-2-yl)carbamoyl]amino}-5-(trifluoromethyl)benzamide,
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| Complexity | 914 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 593.228g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 593.666g/mol |
| Monoisotopic Mass | 593.228g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 154A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
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Certificate of Analysis
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