4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride

C18H28ClN3O2S — CID 154899238

IUPAC4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride
SMILESCSCC(=O)N[C@H]1CN(Cc2ccc(C(N)=O)cc2)C[C@@H]1C(C)C.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-12(2)15-9-21(10-16(15)20-17(22)11-24-3)8-13-4-6-14(7-5-13)18(19)23;/h4-7,12,15-16H,8-11H2,1-3H3,(H2,19,23)(H,20,22);1H/t15-,16+;/m1./s1
InChIKeyRAYKHZOUEUAHJN-RCPFAERMSA-N
MW385.96 g/mol
LogP2.14
Rot. Bonds7

About 4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride

4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride (PubChem CID 154899238) has the molecular formula C18H28ClN3O2S and a molecular weight of 385.96 g/mol. Its IUPAC name is 4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride
PubChem CID154899238
Molecular FormulaC18H28ClN3O2S
Molecular Weight385.96 g/mol
Exact Mass385.16
IUPAC Name4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride
SMILESCSCC(=O)N[C@H]1CN(Cc2ccc(C(N)=O)cc2)C[C@@H]1C(C)C.Cl
InChIInChI=1S/C18H27N3O2S.ClH/c1-12(2)15-9-21(10-16(15)20-17(22)11-24-3)8-13-4-6-14(7-5-13)18(19)23;/h4-7,12,15-16H,8-11H2,1-3H3,(H2,19,23)(H,20,22);1H/t15-,16+;/m1./s1
InChIKeyRAYKHZOUEUAHJN-RCPFAERMSA-N
XLogP2.14
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride?
The IUPAC name of 4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride (CID 154899238) is 4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for 4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride is CSCC(=O)N[C@H]1CN(Cc2ccc(C(N)=O)cc2)C[C@@H]1C(C)C.Cl.
What is the InChIKey of 4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride?
The InChIKey is RAYKHZOUEUAHJN-RCPFAERMSA-N. The full InChI is InChI=1S/C18H27N3O2S.ClH/c1-12(2)15-9-21(10-16(15)20-17(22)11-24-3)8-13-4-6-14(7-5-13)18(19)23;/h4-7,12,15-16H,8-11H2,1-3H3,(H2,19,23)(H,20,22);1H/t15-,16+;/m1./s1.
What are the key properties of 4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride?
4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride has a molecular weight of 385.96 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-3-[(2-methylsulfanylacetyl)amino]-4-propan-2-ylpyrrolidin-1-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 154899238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).