N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide

C23H28N2O3S — CID 8923678

IUPACN-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
SMILESO=C(CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28N2O3S/c26-20(24-14-23-10-15-6-16(11-23)8-17(7-15)12-23)13-29-19-9-21(27)25(22(19)28)18-4-2-1-3-5-18/h1-5,15-17,19H,6-14H2,(H,24,26)/t15?,16?,17?,19-,23?/m1/s1
InChIKeyKKMLTNWIEFBSPP-YLSHDAJPSA-N
MW412.56 g/mol
LogP3.38
Rot. Bonds6

About N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide

N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide (PubChem CID 8923678) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
PubChem CID8923678
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC NameN-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
SMILESO=C(CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28N2O3S/c26-20(24-14-23-10-15-6-16(11-23)8-17(7-15)12-23)13-29-19-9-21(27)25(22(19)28)18-4-2-1-3-5-18/h1-5,15-17,19H,6-14H2,(H,24,26)/t15?,16?,17?,19-,23?/m1/s1
InChIKeyKKMLTNWIEFBSPP-YLSHDAJPSA-N
XLogP3.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide (CID 8923678) is N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide is O=C(CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide?
The InChIKey is KKMLTNWIEFBSPP-YLSHDAJPSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-20(24-14-23-10-15-6-16(11-23)8-17(7-15)12-23)13-29-19-9-21(27)25(22(19)28)18-4-2-1-3-5-18/h1-5,15-17,19H,6-14H2,(H,24,26)/t15?,16?,17?,19-,23?/m1/s1.
What are the key properties of N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide?
N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide has a molecular weight of 412.56 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide is sourced from PubChem (CID 8923678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).