4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane

C58H83ClFN7O7 — CID 172604612

About 4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane

4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane (PubChem CID 172604612) has the molecular formula C58H83ClFN7O7 and a molecular weight of 1044.79 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane.

Molecular Properties

• Compound Name: 4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane
• PubChem CID: 172604612
• Molecular Formula: C58H83ClFN7O7
• Molecular Weight: 1044.79 g/mol
• Exact Mass: 1043.60
• IUPAC Name: 4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane
• SMILES: C=C1CCN(c2cc(OCC(=O)N3CCC(OC4CCN(CC(=O)NC5CCCCC5)CC4)CC3)ccc2C)C(=O)N1.COC(C)C.C[C@H](N)C1C=CC(O)C(F)C1c1cc(C(CN)c2ccccc2)ccc1Cl
• InChI: InChI=1S/C32H47N5O5.C22H26ClFN2O.C4H10O/c1-23-8-9-28(20-29(23)37-19-10-24(2)33-32(37)40)41-22-31(39)36-17-13-27(14-18-36)42-26-11-15-35(16-12-26)21-30(38)34-25-6-4-3-5-7-25;1-13(26)16-8-10-20(27)22(24)21(16)17-11-15(7-9-19(17)23)18(12-25)14-5-3-2-4-6-14;1-4(2)5-3/h8-9,20,25-27H,2-7,10-19,21-22H2,1H3,(H,33,40)(H,34,38);2-11,13,16,18,20-22,27H,12,25-26H2,1H3;4H,1-3H3/t;13-,16?,18?,20?,21?,22?;/m.0./s1
• InChIKey: YWPXDIJBZYYTJW-ALYCMXRRSA-N
• XLogP: 8.52
• TPSA: 184.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.79
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane?

The IUPAC name of 4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane (CID 172604612) is 4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane.

What is the SMILES notation for 4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane?

The canonical SMILES for 4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane is C=C1CCN(c2cc(OCC(=O)N3CCC(OC4CCN(CC(=O)NC5CCCCC5)CC4)CC3)ccc2C)C(=O)N1.COC(C)C.C[C@H](N)C1C=CC(O)C(F)C1c1cc(C(CN)c2ccccc2)ccc1Cl.

What is the InChIKey of 4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane?

The InChIKey is YWPXDIJBZYYTJW-ALYCMXRRSA-N. The full InChI is InChI=1S/C32H47N5O5.C22H26ClFN2O.C4H10O/c1-23-8-9-28(20-29(23)37-19-10-24(2)33-32(37)40)41-22-31(39)36-17-13-27(14-18-36)42-26-11-15-35(16-12-26)21-30(38)34-25-6-4-3-5-7-25;1-13(26)16-8-10-20(27)22(24)21(16)17-11-15(7-9-19(17)23)18(12-25)14-5-3-2-4-6-14;1-4(2)5-3/h8-9,20,25-27H,2-7,10-19,21-22H2,1H3,(H,33,40)(H,34,38);2-11,13,16,18,20-22,27H,12,25-26H2,1H3;4H,1-3H3/t;13-,16?,18?,20?,21?,22?;/m.0./s1.

What are the key properties of 4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane?

4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane has a molecular weight of 1044.79 g/mol, XLogP of 8.52, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-aminoethyl]-5-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-6-fluorocyclohex-2-en-1-ol;N-cyclohexyl-2-[4-[1-[2-[4-methyl-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenoxy]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetamide;2-methoxypropane is sourced from PubChem (CID 172604612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).