[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate

C26H35NO5S — CID 98296938

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N(C)[C@H]5CCS(=O)(=O)C5)(C4)C2)C3)cc1C
InChIInChI=1S/C26H35NO5S/c1-17-4-5-21(8-18(17)2)25-10-19-9-20(11-25)13-26(12-19,16-25)24(29)32-14-23(28)27(3)22-6-7-33(30,31)15-22/h4-5,8,19-20,22H,6-7,9-16H2,1-3H3/t19-,20-,22+,25?,26?/m1/s1
InChIKeyHQCADYIOXKZNAF-ANYKCEHJSA-N
MW473.64 g/mol
LogP3.33
Rot. Bonds5

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate (PubChem CID 98296938) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
PubChem CID98296938
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N(C)[C@H]5CCS(=O)(=O)C5)(C4)C2)C3)cc1C
InChIInChI=1S/C26H35NO5S/c1-17-4-5-21(8-18(17)2)25-10-19-9-20(11-25)13-26(12-19,16-25)24(29)32-14-23(28)27(3)22-6-7-33(30,31)15-22/h4-5,8,19-20,22H,6-7,9-16H2,1-3H3/t19-,20-,22+,25?,26?/m1/s1
InChIKeyHQCADYIOXKZNAF-ANYKCEHJSA-N
XLogP3.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470444
(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 51460091
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885171
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 23304190
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455369
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 129420593
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 3638032
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7117343
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-(dibenzylamino)-2-oxoethyl] 3-phenyladamantane-1-carboxylate
CID 4841269
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 41306947

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate (CID 98296938) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate is Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)N(C)[C@H]5CCS(=O)(=O)C5)(C4)C2)C3)cc1C.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
The InChIKey is HQCADYIOXKZNAF-ANYKCEHJSA-N. The full InChI is InChI=1S/C26H35NO5S/c1-17-4-5-21(8-18(17)2)25-10-19-9-20(11-25)13-26(12-19,16-25)24(29)32-14-23(28)27(3)22-6-7-33(30,31)15-22/h4-5,8,19-20,22H,6-7,9-16H2,1-3H3/t19-,20-,22+,25?,26?/m1/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate has a molecular weight of 473.64 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 98296938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).