ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C31H41N5O8S — CID 67465043

About ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67465043) has the molecular formula C31H41N5O8S and a molecular weight of 643.76 g/mol. Its IUPAC name is ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 67465043
• Molecular Formula: C31H41N5O8S
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.27
• IUPAC Name: ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)CSc1cc(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C31H41N5O8S/c1-6-42-26(38)20-45-24-19-23(32-27(34-24)21-11-9-8-10-12-21)28(39)33-22(13-14-25(37)44-31(3,4)5)29(40)35-15-17-36(18-16-35)30(41)43-7-2/h8-12,19,22H,6-7,13-18,20H2,1-5H3,(H,33,39)
• InChIKey: RWLMWOQLCPXUGY-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 157.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	3.32
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-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67465043) is ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)CSc1cc(C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1.

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

The InChIKey is RWLMWOQLCPXUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O8S/c1-6-42-26(38)20-45-24-19-23(32-27(34-24)21-11-9-8-10-12-21)28(39)33-22(13-14-25(37)44-31(3,4)5)29(40)35-15-17-36(18-16-35)30(41)43-7-2/h8-12,19,22H,6-7,13-18,20H2,1-5H3,(H,33,39).

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

ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 643.76 g/mol, XLogP of 3.32, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67465043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).