2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide

C40H64N2O9S2 — CID 58311018

IUPAC2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide
SMILESC[C@H](C1(CC(=O)C[C@H]2CS(=O)(=O)CCCCCCC[C@@H](C(=O)C(=O)NC3CC3)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/C40H64N2O9S2/c1-26(53(50,51)38(2,3)4)40(18-12-10-13-19-40)23-30(43)21-28-25-52(48,49)20-14-9-7-8-11-15-27(35(45)36(46)41-29-16-17-29)22-32(44)34-33-31(39(33,5)6)24-42(34)37(28)47/h26-29,31,33-34H,7-25H2,1-6H3,(H,41,46)/t26-,27-,28+,31+,33+,34-/m1/s1
InChIKeyDXNDCXLKLAXDJU-TWUJUUONSA-N
MW781.09 g/mol
LogP5.18
Rot. Bonds9

About 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide

2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide (PubChem CID 58311018) has the molecular formula C40H64N2O9S2 and a molecular weight of 781.09 g/mol. Its IUPAC name is 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide
PubChem CID58311018
Molecular FormulaC40H64N2O9S2
Molecular Weight781.09 g/mol
Exact Mass780.41
IUPAC Name2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide
SMILESC[C@H](C1(CC(=O)C[C@H]2CS(=O)(=O)CCCCCCC[C@@H](C(=O)C(=O)NC3CC3)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/C40H64N2O9S2/c1-26(53(50,51)38(2,3)4)40(18-12-10-13-19-40)23-30(43)21-28-25-52(48,49)20-14-9-7-8-11-15-27(35(45)36(46)41-29-16-17-29)22-32(44)34-33-31(39(33,5)6)24-42(34)37(28)47/h26-29,31,33-34H,7-25H2,1-6H3,(H,41,46)/t26-,27-,28+,31+,33+,34-/m1/s1
InChIKeyDXNDCXLKLAXDJU-TWUJUUONSA-N
XLogP5.18
TPSA168.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.09
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide?
The IUPAC name of 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide (CID 58311018) is 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide.
What is the SMILES notation for 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide?
The canonical SMILES for 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide is C[C@H](C1(CC(=O)C[C@H]2CS(=O)(=O)CCCCCCC[C@@H](C(=O)C(=O)NC3CC3)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 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide?
The InChIKey is DXNDCXLKLAXDJU-TWUJUUONSA-N. The full InChI is InChI=1S/C40H64N2O9S2/c1-26(53(50,51)38(2,3)4)40(18-12-10-13-19-40)23-30(43)21-28-25-52(48,49)20-14-9-7-8-11-15-27(35(45)36(46)41-29-16-17-29)22-32(44)34-33-31(39(33,5)6)24-42(34)37(28)47/h26-29,31,33-34H,7-25H2,1-6H3,(H,41,46)/t26-,27-,28+,31+,33+,34-/m1/s1.
What are the key properties of 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide?
2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide has a molecular weight of 781.09 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,5,5,15-tetraoxo-5λ6-thia-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-N-cyclopropyl-2-oxoacetamide is sourced from PubChem (CID 58311018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).