(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

C41H63F2NO7S — CID 58311074

IUPAC(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
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCC(F)(F)CCCCCC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C41H63F2NO7S/c1-38(2,3)52(50,51)26-40(17-10-8-11-18-40)24-30(45)22-29-13-9-6-7-12-19-41(42,43)20-16-28(36(48)33(47)21-27-14-15-27)23-32(46)35-34-31(39(34,4)5)25-44(35)37(29)49/h27-29,31,34-35H,6-26H2,1-5H3/t28-,29-,31+,34+,35-/m1/s1
InChIKeyFBZIUNGMYWOPCD-AIQDRPMTSA-N
MW752.02 g/mol
LogP7.88
Rot. Bonds10

About (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

(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 (PubChem CID 58311074) has the molecular formula C41H63F2NO7S and a molecular weight of 752.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58311074
Molecular FormulaC41H63F2NO7S
Molecular Weight752.02 g/mol
Exact Mass751.43
IUPAC Name(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
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCC(F)(F)CCCCCC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C41H63F2NO7S/c1-38(2,3)52(50,51)26-40(17-10-8-11-18-40)24-30(45)22-29-13-9-6-7-12-19-41(42,43)20-16-28(36(48)33(47)21-27-14-15-27)23-32(46)35-34-31(39(34,4)5)25-44(35)37(29)49/h27-29,31,34-35H,6-26H2,1-5H3/t28-,29-,31+,34+,35-/m1/s1
InChIKeyFBZIUNGMYWOPCD-AIQDRPMTSA-N
XLogP7.88
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.02
LogP ≤ 57.88
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCC(F)(F)CCCCCC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is FBZIUNGMYWOPCD-AIQDRPMTSA-N. The full InChI is InChI=1S/C41H63F2NO7S/c1-38(2,3)52(50,51)26-40(17-10-8-11-18-40)24-30(45)22-29-13-9-6-7-12-19-41(42,43)20-16-28(36(48)33(47)21-27-14-15-27)23-32(46)35-34-31(39(34,4)5)25-44(35)37(29)49/h27-29,31,34-35H,6-26H2,1-5H3/t28-,29-,31+,34+,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 752.02 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58311074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).