tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate

C34H50N2O4S — CID 58246448

About tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate

tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate (PubChem CID 58246448) has the molecular formula C34H50N2O4S and a molecular weight of 582.85 g/mol. Its IUPAC name is tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate
• PubChem CID: 58246448
• Molecular Formula: C34H50N2O4S
• Molecular Weight: 582.85 g/mol
• Exact Mass: 582.35
• IUPAC Name: tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate
• SMILES: CC(C)(C)OC(=O)C[C@H](CCCCO)C(=O)N1CCC(c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cs2)CC1
• InChI: InChI=1S/C34H50N2O4S/c1-32(2,3)40-29(38)21-25(10-8-9-19-37)31(39)36-17-13-23(14-18-36)30-35-28(22-41-30)24-11-12-26-27(20-24)34(6,7)16-15-33(26,4)5/h11-12,20,22-23,25,37H,8-10,13-19,21H2,1-7H3/t25-/m0/s1
• InChIKey: UYWICXUJFBGSND-VWLOTQADSA-N
• XLogP: 7.38
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.85
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate?

The IUPAC name of tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate (CID 58246448) is tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate.

What is the SMILES notation for tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate?

The canonical SMILES for tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate is CC(C)(C)OC(=O)C[C@H](CCCCO)C(=O)N1CCC(c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cs2)CC1.

What is the InChIKey of tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate?

The InChIKey is UYWICXUJFBGSND-VWLOTQADSA-N. The full InChI is InChI=1S/C34H50N2O4S/c1-32(2,3)40-29(38)21-25(10-8-9-19-37)31(39)36-17-13-23(14-18-36)30-35-28(22-41-30)24-11-12-26-27(20-24)34(6,7)16-15-33(26,4)5/h11-12,20,22-23,25,37H,8-10,13-19,21H2,1-7H3/t25-/m0/s1.

What are the key properties of tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate?

tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate has a molecular weight of 582.85 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-7-hydroxy-3-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]heptanoate is sourced from PubChem (CID 58246448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).