2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide

C40H66N2O7S — CID 58311011

About 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide

2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide (PubChem CID 58311011) has the molecular formula C40H66N2O7S and a molecular weight of 719.04 g/mol. Its IUPAC name is 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide
• PubChem CID: 58311011
• Molecular Formula: C40H66N2O7S
• Molecular Weight: 719.04 g/mol
• Exact Mass: 718.46
• IUPAC Name: 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide
• SMILES: CCCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](CC(=O)CC2(C(C)(C)S(=O)(=O)C(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
• InChI: InChI=1S/C40H66N2O7S/c1-8-22-41-36(46)35(45)28-18-14-11-9-10-12-15-19-29(37(47)42-26-31-33(38(31,4)5)34(42)32(44)24-28)23-30(43)25-40(20-16-13-17-21-40)39(6,7)50(48,49)27(2)3/h27-29,31,33-34H,8-26H2,1-7H3,(H,41,46)/t28-,29-,31+,33+,34-/m1/s1
• InChIKey: BZIPYUKKXWAKIZ-FAXWZXTOSA-N
• XLogP: 6.79
• TPSA: 134.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.04
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide?

The IUPAC name of 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide (CID 58311011) is 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide.

What is the SMILES notation for 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide?

The canonical SMILES for 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide is CCCNC(=O)C(=O)[C@@H]1CCCCCCCC[C@H](CC(=O)CC2(C(C)(C)S(=O)(=O)C(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.

What is the InChIKey of 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide?

The InChIKey is BZIPYUKKXWAKIZ-FAXWZXTOSA-N. The full InChI is InChI=1S/C40H66N2O7S/c1-8-22-41-36(46)35(45)28-18-14-11-9-10-12-15-19-29(37(47)42-26-31-33(38(31,4)5)34(42)32(44)24-28)23-30(43)25-40(20-16-13-17-21-40)39(6,7)50(48,49)27(2)3/h27-29,31,33-34H,8-26H2,1-7H3,(H,41,46)/t28-,29-,31+,33+,34-/m1/s1.

What are the key properties of 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide?

2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide has a molecular weight of 719.04 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 58311011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).