ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate

C32H43N5O7S — CID 24937431

About ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (PubChem CID 24937431) has the molecular formula C32H43N5O7S and a molecular weight of 641.79 g/mol. Its IUPAC name is ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
• PubChem CID: 24937431
• Molecular Formula: C32H43N5O7S
• Molecular Weight: 641.79 g/mol
• Exact Mass: 641.29
• IUPAC Name: ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OC3CCSCC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H43N5O7S/c1-5-42-31(41)37-17-15-36(16-18-37)30(40)24(11-12-27(38)44-32(2,3)4)34-29(39)25-21-26(43-23-13-19-45-20-14-23)35-28(33-25)22-9-7-6-8-10-22/h6-10,21,23-24H,5,11-20H2,1-4H3,(H,34,39)/t24-/m0/s1
• InChIKey: GRDPQBDHAYPIHZ-DEOSSOPVSA-N
• XLogP: 3.94
• TPSA: 140.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.79
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (CID 24937431) is ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(OC3CCSCC3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The InChIKey is GRDPQBDHAYPIHZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H43N5O7S/c1-5-42-31(41)37-17-15-36(16-18-37)30(40)24(11-12-27(38)44-32(2,3)4)34-29(39)25-21-26(43-23-13-19-45-20-14-23)35-28(33-25)22-9-7-6-8-10-22/h6-10,21,23-24H,5,11-20H2,1-4H3,(H,34,39)/t24-/m0/s1.

What are the key properties of ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 641.79 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-phenyl-6-(thian-4-yloxy)pyrimidine-4-carbonyl]amino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24937431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).