N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide

C29H38N4O3S — CID 58841338

About N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide

N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide (PubChem CID 58841338) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide
• PubChem CID: 58841338
• Molecular Formula: C29H38N4O3S
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.27
• IUPAC Name: N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide
• SMILES: CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C#N)c1
• InChI: InChI=1S/C29H38N4O3S/c1-29(2,3)31-20-22-13-14-26-23(16-22)9-7-12-27(26)32-28(34)18-24-10-4-5-15-33(24)37(35,36)25-11-6-8-21(17-25)19-30/h6,8,11,13-14,16-17,24,27,31H,4-5,7,9-10,12,15,18,20H2,1-3H3,(H,32,34)/t24-,27+/m0/s1
• InChIKey: VBIRLNWRBUJXNV-RPLLCQBOSA-N
• XLogP: 4.57
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide?

The IUPAC name of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide (CID 58841338) is N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide.

What is the SMILES notation for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide?

The canonical SMILES for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide is CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C#N)c1.

What is the InChIKey of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide?

The InChIKey is VBIRLNWRBUJXNV-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-29(2,3)31-20-22-13-14-26-23(16-22)9-7-12-27(26)32-28(34)18-24-10-4-5-15-33(24)37(35,36)25-11-6-8-21(17-25)19-30/h6,8,11,13-14,16-17,24,27,31H,4-5,7,9-10,12,15,18,20H2,1-3H3,(H,32,34)/t24-,27+/m0/s1.

What are the key properties of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide?

N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide has a molecular weight of 522.72 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 58841338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).