C145H204Cl2F6N24O16 — CID 159384371
N'-[(4S)-5-[[1-[[(4-chlorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-oxopentyl]carbamimidoyl fluoride;N'-[(4R)-5-[[1-[[(4-chlorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-oxopentyl]carbamimidoyl fluoride;N'-[(4S)-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-[[1-[[(4-fluorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-5-oxopentyl]carbamimidoyl fluoride;N'-[(4R)-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-[[1-[[(4-fluorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-5-oxopentyl]carbamimidoyl fluoride;methane (PubChem CID 159384371) has the molecular formula C145H204Cl2F6N24O16 and a molecular weight of 2724.27 g/mol. Its IUPAC name is N'-[(4S)-5-[[1-[[(4-chlorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-oxopentyl]carbamimidoyl fluoride;N'-[(4R)-5-[[1-[[(4-chlorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-oxopentyl]carbamimidoyl fluoride;N'-[(4S)-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-[[1-[[(4-fluorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-5-oxopentyl]carbamimidoyl fluoride;N'-[(4R)-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-[[1-[[(4-fluorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-5-oxopentyl]carbamimidoyl fluoride;methane.
| Compound Name | N'-[(4S)-5-[[1-[[(4-chlorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-oxopentyl]carbamimidoyl fluoride;N'-[(4R)-5-[[1-[[(4-chlorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-oxopentyl]carbamimidoyl fluoride;N'-[(4S)-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-[[1-[[(4-fluorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-5-oxopentyl]carbamimidoyl fluoride;N'-[(4R)-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-[[1-[[(4-fluorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-5-oxopentyl]carbamimidoyl fluoride;methane |
|---|---|
| PubChem CID | 159384371 |
| Molecular Formula | C145H204Cl2F6N24O16 |
| Molecular Weight | 2724.27 g/mol |
| Exact Mass | 2721.52 |
| IUPAC Name | N'-[(4S)-5-[[1-[[(4-chlorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-oxopentyl]carbamimidoyl fluoride;N'-[(4R)-5-[[1-[[(4-chlorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-oxopentyl]carbamimidoyl fluoride;N'-[(4S)-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-[[1-[[(4-fluorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-5-oxopentyl]carbamimidoyl fluoride;N'-[(4R)-4-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]-5-[[1-[[(4-fluorophenyl)-(4-methylphenyl)methyl]carbamoyl]cyclopentyl]amino]-5-oxopentyl]carbamimidoyl fluoride;methane |
| SMILES | C.CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCC/N=C(/N)F)C(=O)NC1(C(=O)NC(c2ccc(C)cc2)c2ccc(Cl)cc2)CCCC1.CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCC/N=C(/N)F)C(=O)NC1(C(=O)NC(c2ccc(C)cc2)c2ccc(F)cc2)CCCC1.CCC(CC)(NC(=O)C(C)C)C(=O)N[C@H](CCC/N=C(/N)F)C(=O)NC1(C(=O)NC(c2ccc(C)cc2)c2ccc(Cl)cc2)CCCC1.CCC(CC)(NC(=O)C(C)C)C(=O)N[C@H](CCC/N=C(/N)F)C(=O)NC1(C(=O)NC(c2ccc(C)cc2)c2ccc(F)cc2)CCCC1 |
| InChI | InChI=1S/2C36H50ClFN6O4.2C36H50F2N6O4.CH4/c4*1-6-35(7-2,43-30(45)23(3)4)32(47)41-28(11-10-22-40-34(38)39)31(46)44-36(20-8-9-21-36)33(48)42-29(25-14-12-24(5)13-15-25)26-16-18-27(37)19-17-26;/h4*12-19,23,28-29H,6-11,20-22H2,1-5H3,(H2,39,40)(H,41,47)(H,42,48)(H,43,45)(H,44,46);1H4/t4*28-,29?;/m1010./s1 |
| InChIKey | LLHSGQWBLMFSLD-UNAMRKHDSA-N |
| XLogP | 20.26 |
| TPSA | 619.12 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 64 |
| Heavy Atoms | 193 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2724.27 |
| LogP ≤ 5 | 20.26 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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