N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

C40H64N2O8S — CID 58311207

About N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 58311207) has the molecular formula C40H64N2O8S and a molecular weight of 733.02 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
• PubChem CID: 58311207
• Molecular Formula: C40H64N2O8S
• Molecular Weight: 733.02 g/mol
• Exact Mass: 732.44
• IUPAC Name: N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
• SMILES: CC(C)S(=O)(=O)C(C)(C)C1(CC(=O)C[C@H]2COCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1
• InChI: InChI=1S/C40H64N2O8S/c1-26(2)51(48,49)39(5,6)40(18-12-10-13-19-40)23-30(43)21-28-25-50-20-14-9-7-8-11-15-27(35(45)36(46)41-29-16-17-29)22-32(44)34-33-31(38(33,3)4)24-42(34)37(28)47/h26-29,31,33-34H,7-25H2,1-6H3,(H,41,46)/t27-,28+,31+,33+,34-/m1/s1
• InChIKey: RJIMDXTTZOGZOV-WPRUTDQBSA-N
• XLogP: 5.78
• TPSA: 143.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.02
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

The IUPAC name of N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 58311207) is N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

What is the SMILES notation for N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

The canonical SMILES for N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is CC(C)S(=O)(=O)C(C)(C)C1(CC(=O)C[C@H]2COCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1.

What is the InChIKey of N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

The InChIKey is RJIMDXTTZOGZOV-WPRUTDQBSA-N. The full InChI is InChI=1S/C40H64N2O8S/c1-26(2)51(48,49)39(5,6)40(18-12-10-13-19-40)23-30(43)21-28-25-50-20-14-9-7-8-11-15-27(35(45)36(46)41-29-16-17-29)22-32(44)34-33-31(38(33,3)4)24-42(34)37(28)47/h26-29,31,33-34H,7-25H2,1-6H3,(H,41,46)/t27-,28+,31+,33+,34-/m1/s1.

What are the key properties of N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?

N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 733.02 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 58311207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).