(2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene

C32H40N2O5S — CID 87917240

About (2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene

(2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene (PubChem CID 87917240) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is (2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene.

Molecular Properties

• Compound Name: (2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene
• PubChem CID: 87917240
• Molecular Formula: C32H40N2O5S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.27
• IUPAC Name: (2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene
• SMILES: CC1CCCC(C)N1Cc1ccc2c(c1)CCC[C@H]2NC(=O)[C@H](O)[C@H](O)C=S(=O)=O.c1ccc2ccccc2c1
• InChI: InChI=1S/C22H32N2O5S.C10H8/c1-14-5-3-6-15(2)24(14)12-16-9-10-18-17(11-16)7-4-8-19(18)23-22(27)21(26)20(25)13-30(28)29;1-2-6-10-8-4-3-7-9(10)5-1/h9-11,13-15,19-21,25-26H,3-8,12H2,1-2H3,(H,23,27);1-8H/t14?,15?,19-,20-,21-;/m1./s1
• InChIKey: ZTZMEFRANHZTHC-KTPHIOEYSA-N
• XLogP: 4.19
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene?

The IUPAC name of (2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene (CID 87917240) is (2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene.

What is the SMILES notation for (2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene?

The canonical SMILES for (2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene is CC1CCCC(C)N1Cc1ccc2c(c1)CCC[C@H]2NC(=O)[C@H](O)[C@H](O)C=S(=O)=O.c1ccc2ccccc2c1.

What is the InChIKey of (2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene?

The InChIKey is ZTZMEFRANHZTHC-KTPHIOEYSA-N. The full InChI is InChI=1S/C22H32N2O5S.C10H8/c1-14-5-3-6-15(2)24(14)12-16-9-10-18-17(11-16)7-4-8-19(18)23-22(27)21(26)20(25)13-30(28)29;1-2-6-10-8-4-3-7-9(10)5-1/h9-11,13-15,19-21,25-26H,3-8,12H2,1-2H3,(H,23,27);1-8H/t14?,15?,19-,20-,21-;/m1./s1.

What are the key properties of (2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene?

(2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene has a molecular weight of 564.75 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(1R)-6-[(2,6-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroxy-4-sulfonylbutanamide;naphthalene is sourced from PubChem (CID 87917240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).