2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide

C38H63N3O7S — CID 58311274

About 2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide

2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide (PubChem CID 58311274) has the molecular formula C38H63N3O7S and a molecular weight of 706.00 g/mol. Its IUPAC name is 2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide
• PubChem CID: 58311274
• Molecular Formula: C38H63N3O7S
• Molecular Weight: 706.00 g/mol
• Exact Mass: 705.44
• IUPAC Name: 2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide
• SMILES: CCCNC(=O)C(=O)[C@H]1CCCCCCCCC[C@H](CC(=O)CC2(CS(=O)(=O)N(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
• InChI: InChI=1S/C38H63N3O7S/c1-6-21-39-35(45)34(44)27-17-13-10-8-7-9-11-14-18-28(36(46)41-25-30-32(37(30,2)3)33(41)31(43)23-27)22-29(42)24-38(19-15-12-16-20-38)26-49(47,48)40(4)5/h27-28,30,32-33H,6-26H2,1-5H3,(H,39,45)/t27-,28+,30-,32-,33+/m0/s1
• InChIKey: KLMPHCGHXPBCLL-KSRPXKTFSA-N
• XLogP: 5.47
• TPSA: 138.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.00
LogP ≤ 5	5.47
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,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide?

The IUPAC name of 2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide (CID 58311274) is 2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide.

What is the SMILES notation for 2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide?

The canonical SMILES for 2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide is CCCNC(=O)C(=O)[C@H]1CCCCCCCCC[C@H](CC(=O)CC2(CS(=O)(=O)N(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,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide?

The InChIKey is KLMPHCGHXPBCLL-KSRPXKTFSA-N. The full InChI is InChI=1S/C38H63N3O7S/c1-6-21-39-35(45)34(44)27-17-13-10-8-7-9-11-14-18-28(36(46)41-25-30-32(37(30,2)3)33(41)31(43)23-27)22-29(42)24-38(19-15-12-16-20-38)26-49(47,48)40(4)5/h27-28,30,32-33H,6-26H2,1-5H3,(H,39,45)/t27-,28+,30-,32-,33+/m0/s1.

What are the key properties of 2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide?

2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide has a molecular weight of 706.00 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 58311274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).