(2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

C18H30F3N3O5S2 — CID 90916921

IUPAC(2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCS(=O)(=O)CC(=O)N(CCN1CCCCC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C18H30F3N3O5S2/c1-31(28,29)13-16(26)24(10-9-23-7-3-2-4-8-23)14(17(22)27)6-5-11-30-12-15(25)18(19,20)21/h14H,2-13H2,1H3,(H2,22,27)/t14-/m0/s1
InChIKeyBRYLTTIFLPJKFO-AWEZNQCLSA-N
MW489.58 g/mol
LogP0.84
Rot. Bonds13

About (2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

(2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 90916921) has the molecular formula C18H30F3N3O5S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is (2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID90916921
Molecular FormulaC18H30F3N3O5S2
Molecular Weight489.58 g/mol
Exact Mass489.16
IUPAC Name(2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCS(=O)(=O)CC(=O)N(CCN1CCCCC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C18H30F3N3O5S2/c1-31(28,29)13-16(26)24(10-9-23-7-3-2-4-8-23)14(17(22)27)6-5-11-30-12-15(25)18(19,20)21/h14H,2-13H2,1H3,(H2,22,27)/t14-/m0/s1
InChIKeyBRYLTTIFLPJKFO-AWEZNQCLSA-N
XLogP0.84
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 90916921) is (2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is CS(=O)(=O)CC(=O)N(CCN1CCCCC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O.
What is the InChIKey of (2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is BRYLTTIFLPJKFO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30F3N3O5S2/c1-31(28,29)13-16(26)24(10-9-23-7-3-2-4-8-23)14(17(22)27)6-5-11-30-12-15(25)18(19,20)21/h14H,2-13H2,1H3,(H2,22,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 489.58 g/mol, XLogP of 0.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 90916921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).