(2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide

C29H31N3O5S — CID 143070470

About (2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide

(2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide (PubChem CID 143070470) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is (2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide
• PubChem CID: 143070470
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: (2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide
• SMILES: O=C=C(CSCC(=O)N1CCCC[C@H]1C(=O)NC(Cc1ccc2ccccc2c1)c1ccccn1)C(O)O
• InChI: InChI=1S/C29H31N3O5S/c33-17-23(29(36)37)18-38-19-27(34)32-14-6-4-10-26(32)28(35)31-25(24-9-3-5-13-30-24)16-20-11-12-21-7-1-2-8-22(21)15-20/h1-3,5,7-9,11-13,15,25-26,29,36-37H,4,6,10,14,16,18-19H2,(H,31,35)/t25?,26-/m0/s1
• InChIKey: GTOPCMYWLVWQAE-AMVUTOCUSA-N
• XLogP: 2.82
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide (CID 143070470) is (2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide is O=C=C(CSCC(=O)N1CCCC[C@H]1C(=O)NC(Cc1ccc2ccccc2c1)c1ccccn1)C(O)O.

What is the InChIKey of (2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide?

The InChIKey is GTOPCMYWLVWQAE-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H31N3O5S/c33-17-23(29(36)37)18-38-19-27(34)32-14-6-4-10-26(32)28(35)31-25(24-9-3-5-13-30-24)16-20-11-12-21-7-1-2-8-22(21)15-20/h1-3,5,7-9,11-13,15,25-26,29,36-37H,4,6,10,14,16,18-19H2,(H,31,35)/t25?,26-/m0/s1.

What are the key properties of (2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide?

(2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[2-(dihydroxymethyl)-3-oxoprop-2-enyl]sulfanylacetyl]-N-(2-naphthalen-2-yl-1-pyridin-2-ylethyl)piperidine-2-carboxamide is sourced from PubChem (CID 143070470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).