bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride

C46H68Cl3F3N4O12 — CID 157281876

About bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride

bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 157281876) has the molecular formula C46H68Cl3F3N4O12 and a molecular weight of 1032.42 g/mol. Its IUPAC name is bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

• Compound Name: bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride
• PubChem CID: 157281876
• Molecular Formula: C46H68Cl3F3N4O12
• Molecular Weight: 1032.42 g/mol
• Exact Mass: 1030.39
• IUPAC Name: bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride
• SMILES: C.C.CC(C)C[C@H](N)C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.CC(C)C[C@H](N)C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C21H29ClN2O5.C2HF3O2.2CH4.ClH/c2*1-14(2)12-17(23)19(26)28-13-29-20(27)24(3)21(11-7-6-10-18(21)25)15-8-4-5-9-16(15)22;3-2(4,5)1(6)7;;;/h2*4-5,8-9,14,17H,6-7,10-13,23H2,1-3H3;(H,6,7);2*1H4;1H/t2*17-,21-;;;;/m00..../s1
• InChIKey: ATRLRDHTNZAVLL-SURMNTRMSA-N
• XLogP: 9.57
• TPSA: 235.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.42
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride?

The IUPAC name of bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride (CID 157281876) is bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride.

What is the SMILES notation for bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride?

The canonical SMILES for bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride is C.C.CC(C)C[C@H](N)C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.CC(C)C[C@H](N)C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.Cl.O=C(O)C(F)(F)F.

What is the InChIKey of bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride?

The InChIKey is ATRLRDHTNZAVLL-SURMNTRMSA-N. The full InChI is InChI=1S/2C21H29ClN2O5.C2HF3O2.2CH4.ClH/c2*1-14(2)12-17(23)19(26)28-13-29-20(27)24(3)21(11-7-6-10-18(21)25)15-8-4-5-9-16(15)22;3-2(4,5)1(6)7;;;/h2*4-5,8-9,14,17H,6-7,10-13,23H2,1-3H3;(H,6,7);2*1H4;1H/t2*17-,21-;;;;/m00..../s1.

What are the key properties of bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride?

bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 1032.42 g/mol, XLogP of 9.57, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis([[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-amino-4-methylpentanoate);methane;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 157281876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).