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

About 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

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 (PubChem CID 58311315) has the molecular formula C39H58F2N2O7S and a molecular weight of 736.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	58311315
Molecular Formula	C39H58F2N2O7S
Molecular Weight	736.96 g/mol
Exact Mass	736.39
IUPAC Name	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
SMILES	CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)NC4CC4)CCCCCCC(F)(F)CC[C@H](CC(=O)CC4([C@H]5CCCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21
InChI	InChI=1S/C39H58F2N2O7S/c1-37(2)29-24-43-33(32(29)37)30(45)22-25(34(46)35(47)42-27-13-14-27)11-6-3-4-9-18-39(40,41)19-15-26(36(43)48)21-28(44)23-38(16-7-5-8-17-38)31-12-10-20-51(31,49)50/h25-27,29,31-33H,3-24H2,1-2H3,(H,42,47)/t25-,26-,29+,31-,32+,33-/m1/s1
InChIKey	HWLIBGPMSYBQQX-PDMMBBFDSA-N
XLogP	6.16
TPSA	134.76 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.96
LogP ≤ 5	6.16
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,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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)NC4CC4)CCCCCCC(F)(F)CC[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,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?

The InChIKey is HWLIBGPMSYBQQX-PDMMBBFDSA-N. The full InChI is InChI=1S/C39H58F2N2O7S/c1-37(2)29-24-43-33(32(29)37)30(45)22-25(34(46)35(47)42-27-13-14-27)11-6-3-4-9-18-39(40,41)19-15-26(36(43)48)21-28(44)23-38(16-7-5-8-17-38)31-12-10-20-51(31,49)50/h25-27,29,31-33H,3-24H2,1-2H3,(H,42,47)/t25-,26-,29+,31-,32+,33-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 736.96 g/mol, XLogP of 6.16, 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,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 is sourced from PubChem (CID 58311315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).