N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide

About N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide (PubChem CID 58311267) has the molecular formula C40H62N2O7S and a molecular weight of 715.01 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide.

Molecular Properties

Compound Name	N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
PubChem CID	58311267
Molecular Formula	C40H62N2O7S
Molecular Weight	715.01 g/mol
Exact Mass	714.43
IUPAC Name	N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
SMILES	CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)NC4CC4)CCCCCCCCCC[C@H](CC(=O)CC4([C@@H]5CCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21
InChI	InChI=1S/C40H62N2O7S/c1-39(2)31-26-42-35(34(31)39)32(44)24-27(36(45)37(46)41-29-18-19-29)15-10-7-5-3-4-6-8-11-16-28(38(42)47)23-30(43)25-40(20-12-9-13-21-40)33-17-14-22-50(33,48)49/h27-29,31,33-35H,3-26H2,1-2H3,(H,41,46)/t27-,28-,31+,33+,34+,35-/m1/s1
InChIKey	PYWKPSWESCOKRF-GNKQAWTQSA-N
XLogP	6.30
TPSA	134.76 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.01
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?

The IUPAC name of N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide (CID 58311267) is N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide.

What is the SMILES notation for N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?

The canonical SMILES for N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide is CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)NC4CC4)CCCCCCCCCC[C@H](CC(=O)CC4([C@@H]5CCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21.

What is the InChIKey of N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?

The InChIKey is PYWKPSWESCOKRF-GNKQAWTQSA-N. The full InChI is InChI=1S/C40H62N2O7S/c1-39(2)31-26-42-35(34(31)39)32(44)24-27(36(45)37(46)41-29-18-19-29)15-10-7-5-3-4-6-8-11-16-28(38(42)47)23-30(43)25-40(20-12-9-13-21-40)33-17-14-22-50(33,48)49/h27-29,31,33-35H,3-26H2,1-2H3,(H,41,46)/t27-,28-,31+,33+,34+,35-/m1/s1.

What are the key properties of N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?

N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide has a molecular weight of 715.01 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide is sourced from PubChem (CID 58311267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).