[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

C26H36N6O6 — CID 70045480

About [(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (PubChem CID 70045480) has the molecular formula C26H36N6O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
• PubChem CID: 70045480
• Molecular Formula: C26H36N6O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.27
• IUPAC Name: [(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)CC1
• InChI: InChI=1S/C26H36N6O6/c1-26(2,3)38-24(35)30-18-9-11-32(12-10-18)25(36)37-21(13-17-7-5-4-6-8-17)23(34)31-20(22(27)33)14-19-15-28-16-29-19/h4-8,15-16,18,20-21H,9-14H2,1-3H3,(H2,27,33)(H,28,29)(H,30,35)(H,31,34)/t20-,21-/m0/s1
• InChIKey: CSJDMWVFWWTJRY-SFTDATJTSA-N
• XLogP: 1.66
• TPSA: 168.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?

The IUPAC name of [(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (CID 70045480) is [(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.

What is the SMILES notation for [(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?

The canonical SMILES for [(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)CC1.

What is the InChIKey of [(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?

The InChIKey is CSJDMWVFWWTJRY-SFTDATJTSA-N. The full InChI is InChI=1S/C26H36N6O6/c1-26(2,3)38-24(35)30-18-9-11-32(12-10-18)25(36)37-21(13-17-7-5-4-6-8-17)23(34)31-20(22(27)33)14-19-15-28-16-29-19/h4-8,15-16,18,20-21H,9-14H2,1-3H3,(H2,27,33)(H,28,29)(H,30,35)(H,31,34)/t20-,21-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?

[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 1.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70045480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).