(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione

C41H64N2O7S — CID 58311073

IUPAC(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
SMILESCN1CC[C@@H](C2(CC(=O)C[C@H]3CCCCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O
InChIInChI=1S/C41H64N2O7S/c1-40(2)32-27-43-37(36(32)40)33(45)25-29(38(47)34(46)23-28-17-18-28)15-11-8-6-4-5-7-9-12-16-30(39(43)48)24-31(44)26-41(20-13-10-14-21-41)35-19-22-42(3)51(35,49)50/h28-30,32,35-37H,4-27H2,1-3H3/t29-,30-,32+,35+,36+,37-/m1/s1
InChIKeyBUBNPTDCPLIGBH-AMPFXFKGSA-N
MW729.04 g/mol
LogP6.85
Rot. Bonds9

About (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione

(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione (PubChem CID 58311073) has the molecular formula C41H64N2O7S and a molecular weight of 729.04 g/mol. Its IUPAC name is (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione.

Molecular Properties

Compound Name(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
PubChem CID58311073
Molecular FormulaC41H64N2O7S
Molecular Weight729.04 g/mol
Exact Mass728.44
IUPAC Name(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
SMILESCN1CC[C@@H](C2(CC(=O)C[C@H]3CCCCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O
InChIInChI=1S/C41H64N2O7S/c1-40(2)32-27-43-37(36(32)40)33(45)25-29(38(47)34(46)23-28-17-18-28)15-11-8-6-4-5-7-9-12-16-30(39(43)48)24-31(44)26-41(20-13-10-14-21-41)35-19-22-42(3)51(35,49)50/h28-30,32,35-37H,4-27H2,1-3H3/t29-,30-,32+,35+,36+,37-/m1/s1
InChIKeyBUBNPTDCPLIGBH-AMPFXFKGSA-N
XLogP6.85
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.04
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione with MolForge

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Related Compounds

(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311062
(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-10,10-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311074
(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311150
(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311155
(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311187
(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-7,7-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311204
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
N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58311399
3-[2-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6,6,6-trifluoro-2-oxohexanamide
CID 161660917
(3R)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione
CID 58132632
(3R)-3-butyl-1-[(1S,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione
CID 58132679
(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione
CID 58132841

Frequently Asked Questions

What is the IUPAC name of (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
The IUPAC name of (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione (CID 58311073) is (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione.
What is the SMILES notation for (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
The canonical SMILES for (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione is CN1CC[C@@H](C2(CC(=O)C[C@H]3CCCCCCCCCC[C@@H](C(=O)C(=O)CC4CC4)CC(=O)[C@@H]4[C@@H]5[C@H](CN4C3=O)C5(C)C)CCCCC2)S1(=O)=O.
What is the InChIKey of (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
The InChIKey is BUBNPTDCPLIGBH-AMPFXFKGSA-N. The full InChI is InChI=1S/C41H64N2O7S/c1-40(2)32-27-43-37(36(32)40)33(45)25-29(38(47)34(46)23-28-17-18-28)15-11-8-6-4-5-7-9-12-16-30(39(43)48)24-31(44)26-41(20-13-10-14-21-41)35-19-22-42(3)51(35,49)50/h28-30,32,35-37H,4-27H2,1-3H3/t29-,30-,32+,35+,36+,37-/m1/s1.
What are the key properties of (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione has a molecular weight of 729.04 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione is sourced from PubChem (CID 58311073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).