2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid

C27H42N4O4S — CID 54090851

About 2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid

2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid (PubChem CID 54090851) has the molecular formula C27H42N4O4S and a molecular weight of 518.72 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid
• PubChem CID: 54090851
• Molecular Formula: C27H42N4O4S
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.29
• IUPAC Name: 2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C(=S)NC3CCN(CC(=O)O)C(C(C)(C)C)C3)cc2)CC1
• InChI: InChI=1S/C27H42N4O4S/c1-26(2,3)22-17-20(11-12-31(22)18-23(32)33)28-24(36)19-7-9-21(10-8-19)29-13-15-30(16-14-29)25(34)35-27(4,5)6/h7-10,20,22H,11-18H2,1-6H3,(H,28,36)(H,32,33)
• InChIKey: MTSXLHGTPUHPOX-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid (CID 54090851) is 2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=S)NC3CCN(CC(=O)O)C(C(C)(C)C)C3)cc2)CC1.

What is the InChIKey of 2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid?

The InChIKey is MTSXLHGTPUHPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O4S/c1-26(2,3)22-17-20(11-12-31(22)18-23(32)33)28-24(36)19-7-9-21(10-8-19)29-13-15-30(16-14-29)25(34)35-27(4,5)6/h7-10,20,22H,11-18H2,1-6H3,(H,28,36)(H,32,33).

What are the key properties of 2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid?

2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid has a molecular weight of 518.72 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzenecarbothioyl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 54090851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).