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

C30H42N6O7 — CID 67464412

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

ethyl 4-[(2S)-2-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67464412) has the molecular formula C30H42N6O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 67464412
• Molecular Formula: C30H42N6O7
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.31
• IUPAC Name: ethyl 4-[(2S)-2-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-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(N[C@@H](C)CO)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H42N6O7/c1-6-42-29(41)36-16-14-35(15-17-36)28(40)22(12-13-25(38)43-30(3,4)5)33-27(39)23-18-24(31-20(2)19-37)34-26(32-23)21-10-8-7-9-11-21/h7-11,18,20,22,37H,6,12-17,19H2,1-5H3,(H,33,39)(H,31,32,34)/t20-,22-/m0/s1
• InChIKey: XAAYJLUNEQYHDJ-UNMCSNQZSA-N
• XLogP: 2.46
• TPSA: 163.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67464412) is ethyl 4-[(2S)-2-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-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(N[C@@H](C)CO)nc(-c3ccccc3)n2)CC1.

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

The InChIKey is XAAYJLUNEQYHDJ-UNMCSNQZSA-N. The full InChI is InChI=1S/C30H42N6O7/c1-6-42-29(41)36-16-14-35(15-17-36)28(40)22(12-13-25(38)43-30(3,4)5)33-27(39)23-18-24(31-20(2)19-37)34-26(32-23)21-10-8-7-9-11-21/h7-11,18,20,22,37H,6,12-17,19H2,1-5H3,(H,33,39)(H,31,32,34)/t20-,22-/m0/s1.

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

ethyl 4-[(2S)-2-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 598.70 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67464412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).