(R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide

C26H40N2O4S2 — CID 139261020

IUPAC(R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](C[C@@H](Cc1ccccc1)N[S@](=O)C(C)(C)C)C(=O)N1[C@@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C26H40N2O4S2/c1-18(14-21(27-33(30)24(2,3)4)15-19-10-8-7-9-11-19)23(29)28-22-16-20-12-13-26(22,25(20,5)6)17-34(28,31)32/h7-11,18,20-22,27H,12-17H2,1-6H3/t18-,20+,21-,22+,26?,33+/m0/s1
InChIKeyZVHOLTLZJDGOGG-CQGXRZEJSA-N
MW508.75 g/mol
LogP4.04
Rot. Bonds7

About (R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 139261020) has the molecular formula C26H40N2O4S2 and a molecular weight of 508.75 g/mol. Its IUPAC name is (R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID139261020
Molecular FormulaC26H40N2O4S2
Molecular Weight508.75 g/mol
Exact Mass508.24
IUPAC Name(R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide
SMILESC[C@@H](C[C@@H](Cc1ccccc1)N[S@](=O)C(C)(C)C)C(=O)N1[C@@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C26H40N2O4S2/c1-18(14-21(27-33(30)24(2,3)4)15-19-10-8-7-9-11-19)23(29)28-22-16-20-12-13-26(22,25(20,5)6)17-34(28,31)32/h7-11,18,20-22,27H,12-17H2,1-6H3/t18-,20+,21-,22+,26?,33+/m0/s1
InChIKeyZVHOLTLZJDGOGG-CQGXRZEJSA-N
XLogP4.04
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.75
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide (CID 139261020) is (R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide is C[C@@H](C[C@@H](Cc1ccccc1)N[S@](=O)C(C)(C)C)C(=O)N1[C@@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is ZVHOLTLZJDGOGG-CQGXRZEJSA-N. The full InChI is InChI=1S/C26H40N2O4S2/c1-18(14-21(27-33(30)24(2,3)4)15-19-10-8-7-9-11-19)23(29)28-22-16-20-12-13-26(22,25(20,5)6)17-34(28,31)32/h7-11,18,20-22,27H,12-17H2,1-6H3/t18-,20+,21-,22+,26?,33+/m0/s1.
What are the key properties of (R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 508.75 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2S,4S)-5-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4-methyl-5-oxo-1-phenylpentan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 139261020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).