ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate

C33H33N5O5 — CID 58702162

About ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate

ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate (PubChem CID 58702162) has the molecular formula C33H33N5O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate
• PubChem CID: 58702162
• Molecular Formula: C33H33N5O5
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.25
• IUPAC Name: ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)N1CCC(C(=O)N(C(=O)c2ccc3ccccc3c2)c2ccnc(N[C@@H](C)c3ccccc3)n2)CC1
• InChI: InChI=1S/C33H33N5O5/c1-3-43-32(42)31(41)37-19-16-25(17-20-37)29(39)38(30(40)27-14-13-24-11-7-8-12-26(24)21-27)28-15-18-34-33(36-28)35-22(2)23-9-5-4-6-10-23/h4-15,18,21-22,25H,3,16-17,19-20H2,1-2H3,(H,34,35,36)/t22-/m0/s1
• InChIKey: UURAQNLFVKYWKX-QFIPXVFZSA-N
• XLogP: 4.78
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate?

The IUPAC name of ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate (CID 58702162) is ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate?

The canonical SMILES for ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC(C(=O)N(C(=O)c2ccc3ccccc3c2)c2ccnc(N[C@@H](C)c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate?

The InChIKey is UURAQNLFVKYWKX-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H33N5O5/c1-3-43-32(42)31(41)37-19-16-25(17-20-37)29(39)38(30(40)27-14-13-24-11-7-8-12-26(24)21-27)28-15-18-34-33(36-28)35-22(2)23-9-5-4-6-10-23/h4-15,18,21-22,25H,3,16-17,19-20H2,1-2H3,(H,34,35,36)/t22-/m0/s1.

What are the key properties of ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate?

ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate has a molecular weight of 579.66 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[naphthalene-2-carbonyl-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]carbamoyl]piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 58702162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).