ethyl 4-[(2S)-2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C36H44N6O6 — CID 67465835

About ethyl 4-[(2S)-2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67465835) has the molecular formula C36H44N6O6 and a molecular weight of 656.78 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-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-(2,3-dihydro-1H-inden-1-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 67465835
• Molecular Formula: C36H44N6O6
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.33
• IUPAC Name: ethyl 4-[(2S)-2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-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(NC3CCc4ccccc43)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C36H44N6O6/c1-5-47-35(46)42-21-19-41(20-22-42)34(45)28(17-18-31(43)48-36(2,3)4)39-33(44)29-23-30(40-32(38-29)25-12-7-6-8-13-25)37-27-16-15-24-11-9-10-14-26(24)27/h6-14,23,27-28H,5,15-22H2,1-4H3,(H,39,44)(H,37,38,40)/t27?,28-/m0/s1
• InChIKey: CTXBEPCUJZHPEZ-CPRJBALCSA-N
• XLogP: 4.76
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-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-(2,3-dihydro-1H-inden-1-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67465835) is ethyl 4-[(2S)-2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-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-(2,3-dihydro-1H-inden-1-ylamino)-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-(2,3-dihydro-1H-inden-1-ylamino)-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(NC3CCc4ccccc43)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[(2S)-2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is CTXBEPCUJZHPEZ-CPRJBALCSA-N. The full InChI is InChI=1S/C36H44N6O6/c1-5-47-35(46)42-21-19-41(20-22-42)34(45)28(17-18-31(43)48-36(2,3)4)39-33(44)29-23-30(40-32(38-29)25-12-7-6-8-13-25)37-27-16-15-24-11-9-10-14-26(24)27/h6-14,23,27-28H,5,15-22H2,1-4H3,(H,39,44)(H,37,38,40)/t27?,28-/m0/s1.

What are the key properties of ethyl 4-[(2S)-2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 656.78 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67465835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).