1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide

C39H62N2O7S — CID 58311049

IUPAC1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)CC1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1
InChIInChI=1S/C39H62N2O7S/c1-38(2)31-25-41-35(34(31)38)32(43)23-28(36(45)33(44)21-27-17-18-27)15-11-8-6-5-7-9-12-16-29(37(41)46)22-30(42)24-39(19-13-10-14-20-39)26-49(47,48)40(3)4/h27-29,31,34-35H,5-26H2,1-4H3/t28-,29-,31+,34+,35-/m1/s1
InChIKeyOPVSJXVXUUTZAY-AIQDRPMTSA-N
MW703.00 g/mol
LogP6.32
Rot. Bonds11

About 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide

1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide (PubChem CID 58311049) has the molecular formula C39H62N2O7S and a molecular weight of 703.00 g/mol. Its IUPAC name is 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide
PubChem CID58311049
Molecular FormulaC39H62N2O7S
Molecular Weight703.00 g/mol
Exact Mass702.43
IUPAC Name1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)CC1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1
InChIInChI=1S/C39H62N2O7S/c1-38(2)31-25-41-35(34(31)38)32(43)23-28(36(45)33(44)21-27-17-18-27)15-11-8-6-5-7-9-12-16-29(37(41)46)22-30(42)24-39(19-13-10-14-20-39)26-49(47,48)40(3)4/h27-29,31,34-35H,5-26H2,1-4H3/t28-,29-,31+,34+,35-/m1/s1
InChIKeyOPVSJXVXUUTZAY-AIQDRPMTSA-N
XLogP6.32
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.00
LogP ≤ 56.32
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 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide with MolForge

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Related Compounds

2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide
CID 58311029
(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
2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide
CID 58311083
(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
2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide
CID 58311440
2-[(3R,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide
CID 58311459
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]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione
CID 58132503

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide (CID 58311049) is 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)CC1(CC(=O)C[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1.
What is the InChIKey of 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide?
The InChIKey is OPVSJXVXUUTZAY-AIQDRPMTSA-N. The full InChI is InChI=1S/C39H62N2O7S/c1-38(2)31-25-41-35(34(31)38)32(43)23-28(36(45)33(44)21-27-17-18-27)15-11-8-6-5-7-9-12-16-29(37(41)46)22-30(42)24-39(19-13-10-14-20-39)26-49(47,48)40(3)4/h27-29,31,34-35H,5-26H2,1-4H3/t28-,29-,31+,34+,35-/m1/s1.
What are the key properties of 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide?
1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide has a molecular weight of 703.00 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-2-oxopropyl]cyclohexyl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 58311049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).