(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C41H65NO9S2 — CID 58311022

IUPAC(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC[C@H](C1(CC(=O)C[C@H]2CS(=O)(=O)CCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C41H65NO9S2/c1-27(53(50,51)39(2,3)4)41(18-12-10-13-19-41)24-31(43)22-30-26-52(48,49)20-14-9-7-8-11-15-29(37(46)34(45)21-28-16-17-28)23-33(44)36-35-32(40(35,5)6)25-42(36)38(30)47/h27-30,32,35-36H,7-26H2,1-6H3/t27-,29-,30+,32+,35+,36-/m1/s1
InChIKeyJUVWTPBZIMVWCU-TURGZQGLSA-N
MW780.10 g/mol
LogP6.27
Rot. Bonds10

About (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311022) has the molecular formula C41H65NO9S2 and a molecular weight of 780.10 g/mol. Its IUPAC name is (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

Compound Name(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311022
Molecular FormulaC41H65NO9S2
Molecular Weight780.10 g/mol
Exact Mass779.41
IUPAC Name(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC[C@H](C1(CC(=O)C[C@H]2CS(=O)(=O)CCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C41H65NO9S2/c1-27(53(50,51)39(2,3)4)41(18-12-10-13-19-41)24-31(43)22-30-26-52(48,49)20-14-9-7-8-11-15-29(37(46)34(45)21-28-16-17-28)23-33(44)36-35-32(40(35,5)6)25-42(36)38(30)47/h27-30,32,35-36H,7-26H2,1-6H3/t27-,29-,30+,32+,35+,36-/m1/s1
InChIKeyJUVWTPBZIMVWCU-TURGZQGLSA-N
XLogP6.27
TPSA156.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.10
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-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-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The IUPAC name of (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311022) is (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-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-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The canonical SMILES for (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is C[C@H](C1(CC(=O)C[C@H]2CS(=O)(=O)CCCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)CCCCC1)S(=O)(=O)C(C)(C)C.
What is the InChIKey of (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is JUVWTPBZIMVWCU-TURGZQGLSA-N. The full InChI is InChI=1S/C41H65NO9S2/c1-27(53(50,51)39(2,3)4)41(18-12-10-13-19-41)24-31(43)22-30-26-52(48,49)20-14-9-7-8-11-15-29(37(46)34(45)21-28-16-17-28)23-33(44)36-35-32(40(35,5)6)25-42(36)38(30)47/h27-30,32,35-36H,7-26H2,1-6H3/t27-,29-,30+,32+,35+,36-/m1/s1.
What are the key properties of (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 780.10 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).