ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C30H39N5O9 — CID 67461731

About ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67461731) has the molecular formula C30H39N5O9 and a molecular weight of 613.67 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 67461731
• Molecular Formula: C30H39N5O9
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.27
• IUPAC Name: ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)OC)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H39N5O9/c1-6-42-29(40)35-16-14-34(15-17-35)28(39)21(12-13-24(36)44-30(2,3)4)32-27(38)22-18-23(43-19-25(37)41-5)33-26(31-22)20-10-8-7-9-11-20/h7-11,18,21H,6,12-17,19H2,1-5H3,(H,32,38)/t21-/m0/s1
• InChIKey: KRTOATZXVXAAHI-NRFANRHFSA-N
• XLogP: 2.22
• TPSA: 166.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67461731) is ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)OC)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is KRTOATZXVXAAHI-NRFANRHFSA-N. The full InChI is InChI=1S/C30H39N5O9/c1-6-42-29(40)35-16-14-34(15-17-35)28(39)21(12-13-24(36)44-30(2,3)4)32-27(38)22-18-23(43-19-25(37)41-5)33-26(31-22)20-10-8-7-9-11-20/h7-11,18,21H,6,12-17,19H2,1-5H3,(H,32,38)/t21-/m0/s1.

What are the key properties of ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 613.67 g/mol, XLogP of 2.22, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67461731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).