tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate

C31H43N5O6S — CID 67562105

About tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 67562105) has the molecular formula C31H43N5O6S and a molecular weight of 613.78 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate
• PubChem CID: 67562105
• Molecular Formula: C31H43N5O6S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.29
• IUPAC Name: tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)[C@H](CNC(=O)c1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1)NC(=O)Cc1cccs1
• InChI: InChI=1S/C31H43N5O6S/c1-31(2,3)42-30(40)36-13-11-24(12-14-36)35-17-15-34(16-18-35)23-9-7-22(8-10-23)28(38)32-21-26(29(39)41-4)33-27(37)20-25-6-5-19-43-25/h5-10,19,24,26H,11-18,20-21H2,1-4H3,(H,32,38)(H,33,37)/t26-/m0/s1
• InChIKey: ISRKPDOTETZUPE-SANMLTNESA-N
• XLogP: 2.90
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate (CID 67562105) is tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate is COC(=O)[C@H](CNC(=O)c1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1)NC(=O)Cc1cccs1.

What is the InChIKey of tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate?

The InChIKey is ISRKPDOTETZUPE-SANMLTNESA-N. The full InChI is InChI=1S/C31H43N5O6S/c1-31(2,3)42-30(40)36-13-11-24(12-14-36)35-17-15-34(16-18-35)23-9-7-22(8-10-23)28(38)32-21-26(29(39)41-4)33-27(37)20-25-6-5-19-43-25/h5-10,19,24,26H,11-18,20-21H2,1-4H3,(H,32,38)(H,33,37)/t26-/m0/s1.

What are the key properties of tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 613.78 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[[(2S)-3-methoxy-3-oxo-2-[(2-thiophen-2-ylacetyl)amino]propyl]carbamoyl]phenyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67562105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).