N-cyclopropyl-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-oxoacetamide

C40H64N2O7S — CID 58311146

IUPACN-cyclopropyl-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-oxoacetamide
SMILESCC(C)S(=O)(=O)C(C)(C)C1(CC(=O)C[C@H]2CCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1
InChIInChI=1S/C40H64N2O7S/c1-26(2)50(48,49)39(5,6)40(20-14-11-15-21-40)24-30(43)22-28-17-13-10-8-7-9-12-16-27(35(45)36(46)41-29-18-19-29)23-32(44)34-33-31(38(33,3)4)25-42(34)37(28)47/h26-29,31,33-34H,7-25H2,1-6H3,(H,41,46)/t27-,28-,31+,33+,34-/m1/s1
InChIKeyNTXFOMQVLXDXJO-FUFJVWPOSA-N
MW717.03 g/mol
LogP6.54
Rot. Bonds10

About N-cyclopropyl-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-oxoacetamide

N-cyclopropyl-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-oxoacetamide (PubChem CID 58311146) has the molecular formula C40H64N2O7S and a molecular weight of 717.03 g/mol. Its IUPAC name is N-cyclopropyl-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-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-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-oxoacetamide
PubChem CID58311146
Molecular FormulaC40H64N2O7S
Molecular Weight717.03 g/mol
Exact Mass716.44
IUPAC NameN-cyclopropyl-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-oxoacetamide
SMILESCC(C)S(=O)(=O)C(C)(C)C1(CC(=O)C[C@H]2CCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1
InChIInChI=1S/C40H64N2O7S/c1-26(2)50(48,49)39(5,6)40(20-14-11-15-21-40)24-30(43)22-28-17-13-10-8-7-9-12-16-27(35(45)36(46)41-29-18-19-29)23-32(44)34-33-31(38(33,3)4)25-42(34)37(28)47/h26-29,31,33-34H,7-25H2,1-6H3,(H,41,46)/t27-,28-,31+,33+,34-/m1/s1
InChIKeyNTXFOMQVLXDXJO-FUFJVWPOSA-N
XLogP6.54
TPSA134.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.03
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-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-oxoacetamide with MolForge

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Related Compounds

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
2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-(cyclopropylmethyl)-2-oxoacetamide
CID 58311271
N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58311315
(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311427
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
2-[(3R,14R,17S,18R,20S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
CID 58311100
N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58310998
2-[(3R,12R,15S,16R,18S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-2,14-dioxo-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-prop-2-enylacetamide
CID 58311102
tert-butyl 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]acetate
CID 58311380
N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58311362
(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311368
(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-3-[2-oxo-3-[1-(pyrrolidin-1-ylsulfonylmethyl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311200

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-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-oxoacetamide?
The IUPAC name of N-cyclopropyl-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-oxoacetamide (CID 58311146) is N-cyclopropyl-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-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-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-oxoacetamide?
The canonical SMILES for N-cyclopropyl-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-oxoacetamide is CC(C)S(=O)(=O)C(C)(C)C1(CC(=O)C[C@H]2CCCCCCCC[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-[(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-oxoacetamide?
The InChIKey is NTXFOMQVLXDXJO-FUFJVWPOSA-N. The full InChI is InChI=1S/C40H64N2O7S/c1-26(2)50(48,49)39(5,6)40(20-14-11-15-21-40)24-30(43)22-28-17-13-10-8-7-9-12-16-27(35(45)36(46)41-29-18-19-29)23-32(44)34-33-31(38(33,3)4)25-42(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-[(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-oxoacetamide?
N-cyclopropyl-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-oxoacetamide has a molecular weight of 717.03 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-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-oxoacetamide is sourced from PubChem (CID 58311146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).