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

C29H39N5O7 — CID 67999403

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

methyl 4-[(2S)-2-[[6-(2-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67999403) has the molecular formula C29H39N5O7 and a molecular weight of 569.66 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[[6-(2-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2S)-2-[[6-(2-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 67999403
• Molecular Formula: C29H39N5O7
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.28
• IUPAC Name: methyl 4-[(2S)-2-[[6-(2-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: COCCc1cc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC)CC2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C29H39N5O7/c1-29(2,3)41-24(35)12-11-22(27(37)33-14-16-34(17-15-33)28(38)40-5)32-26(36)23-19-21(13-18-39-4)30-25(31-23)20-9-7-6-8-10-20/h6-10,19,22H,11-18H2,1-5H3,(H,32,36)/t22-/m0/s1
• InChIKey: MDKXQZAKTIXMFA-QFIPXVFZSA-N
• XLogP: 2.46
• TPSA: 140.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(2S)-2-[[6-(2-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67999403) is methyl 4-[(2S)-2-[[6-(2-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for methyl 4-[(2S)-2-[[6-(2-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is COCCc1cc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC)CC2)nc(-c2ccccc2)n1.

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

The InChIKey is MDKXQZAKTIXMFA-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H39N5O7/c1-29(2,3)41-24(35)12-11-22(27(37)33-14-16-34(17-15-33)28(38)40-5)32-26(36)23-19-21(13-18-39-4)30-25(31-23)20-9-7-6-8-10-20/h6-10,19,22H,11-18H2,1-5H3,(H,32,36)/t22-/m0/s1.

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

methyl 4-[(2S)-2-[[6-(2-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 569.66 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S)-2-[[6-(2-methoxyethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67999403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).