tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate

C35H39N5O5S — CID 162351450

About tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 162351450) has the molecular formula C35H39N5O5S and a molecular weight of 641.79 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate
• PubChem CID: 162351450
• Molecular Formula: C35H39N5O5S
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.27
• IUPAC Name: tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate
• SMILES: CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc2scnc2c1
• InChI: InChI=1S/C35H39N5O5S/c1-35(2,3)45-34(44)40-17-15-26(16-18-40)37-31(41)24-11-8-12-25(20-24)32(42)38-29(19-23-9-6-5-7-10-23)33(43)39(4)27-13-14-30-28(21-27)36-22-46-30/h5-14,20-22,26,29H,15-19H2,1-4H3,(H,37,41)(H,38,42)/t29-/m0/s1
• InChIKey: YGCZGQDGNTVPCG-LJAQVGFWSA-N
• XLogP: 5.43
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate (CID 162351450) is tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc2scnc2c1.

What is the InChIKey of tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate?

The InChIKey is YGCZGQDGNTVPCG-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H39N5O5S/c1-35(2,3)45-34(44)40-17-15-26(16-18-40)37-31(41)24-11-8-12-25(20-24)32(42)38-29(19-23-9-6-5-7-10-23)33(43)39(4)27-13-14-30-28(21-27)36-22-46-30/h5-14,20-22,26,29H,15-19H2,1-4H3,(H,37,41)(H,38,42)/t29-/m0/s1.

What are the key properties of tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 641.79 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162351450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).