methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate

C32H38N2O5S — CID 11541377

About methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate

methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate (PubChem CID 11541377) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate
• PubChem CID: 11541377
• Molecular Formula: C32H38N2O5S
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.25
• IUPAC Name: methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate
• SMILES: COC(=O)[C@@H](CCC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C32H38N2O5S/c1-39-32(36)30(40(37,38)27-14-13-24-8-3-4-9-25(24)21-27)16-17-31(35)33-29-11-7-10-26-20-23(12-15-28(26)29)22-34-18-5-2-6-19-34/h3-4,8-9,12-15,20-21,29-30H,2,5-7,10-11,16-19,22H2,1H3,(H,33,35)/t29-,30-/m1/s1
• InChIKey: KDMKSHZRFYUDHY-LOYHVIPDSA-N
• XLogP: 5.11
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate?

The IUPAC name of methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate (CID 11541377) is methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate.

What is the SMILES notation for methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate?

The canonical SMILES for methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate is COC(=O)[C@@H](CCC(=O)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate?

The InChIKey is KDMKSHZRFYUDHY-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-39-32(36)30(40(37,38)27-14-13-24-8-3-4-9-25(24)21-27)16-17-31(35)33-29-11-7-10-26-20-23(12-15-28(26)29)22-34-18-5-2-6-19-34/h3-4,8-9,12-15,20-21,29-30H,2,5-7,10-11,16-19,22H2,1H3,(H,33,35)/t29-,30-/m1/s1.

What are the key properties of methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate?

methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate has a molecular weight of 562.73 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-naphthalen-2-ylsulfonyl-5-oxo-5-[[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentanoate is sourced from PubChem (CID 11541377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).