ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride

C26H35ClN6O5 — CID 67460996

About ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 67460996) has the molecular formula C26H35ClN6O5 and a molecular weight of 547.06 g/mol. Its IUPAC name is ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride
• PubChem CID: 67460996
• Molecular Formula: C26H35ClN6O5
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.24
• IUPAC Name: ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CN)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1.Cl
• InChI: InChI=1S/C26H34N6O5.ClH/c1-2-36-26(35)32-14-12-31(13-15-32)25(34)21(17-27)29-24(33)20-16-22(37-19-10-6-7-11-19)30-23(28-20)18-8-4-3-5-9-18;/h3-5,8-9,16,19,21H,2,6-7,10-15,17,27H2,1H3,(H,29,33);1H/t21-;/m0./s1
• InChIKey: HIYACHZZIMYCMX-BOXHHOBZSA-N
• XLogP: 2.24
• TPSA: 139.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride?

The IUPAC name of ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride (CID 67460996) is ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride.

What is the SMILES notation for ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride?

The canonical SMILES for ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(C(=O)[C@H](CN)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1.Cl.

What is the InChIKey of ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride?

The InChIKey is HIYACHZZIMYCMX-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H34N6O5.ClH/c1-2-36-26(35)32-14-12-31(13-15-32)25(34)21(17-27)29-24(33)20-16-22(37-19-10-6-7-11-19)30-23(28-20)18-8-4-3-5-9-18;/h3-5,8-9,16,19,21H,2,6-7,10-15,17,27H2,1H3,(H,29,33);1H/t21-;/m0./s1.

What are the key properties of ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride?

ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 547.06 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-3-amino-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]propanoyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 67460996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).