ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate

C39H41N7O9S — CID 10842973

About ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 10842973) has the molecular formula C39H41N7O9S and a molecular weight of 783.86 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
• PubChem CID: 10842973
• Molecular Formula: C39H41N7O9S
• Molecular Weight: 783.86 g/mol
• Exact Mass: 783.27
• IUPAC Name: ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(SC)nc1N/C=C(\NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC
• InChI: InChI=1S/C39H41N7O9S/c1-4-55-37(52)28-21-42-39(56-3)46-33(28)40-22-31(45-34(49)26-13-9-6-10-14-26)36(51)44-29(19-24-11-7-5-8-12-24)35(50)41-23-32(48)43-30(38(53)54-2)20-25-15-17-27(47)18-16-25/h5-18,21-22,29-30,47H,4,19-20,23H2,1-3H3,(H,41,50)(H,43,48)(H,44,51)(H,45,49)(H,40,42,46)/b31-22-/t29-,30-/m0/s1
• InChIKey: QZCBTEMGELBVCG-LOKZGRSESA-N
• XLogP: 2.51
• TPSA: 227.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.86
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 10842973) is ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N/C=C(\NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC.

What is the InChIKey of ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?

The InChIKey is QZCBTEMGELBVCG-LOKZGRSESA-N. The full InChI is InChI=1S/C39H41N7O9S/c1-4-55-37(52)28-21-42-39(56-3)46-33(28)40-22-31(45-34(49)26-13-9-6-10-14-26)36(51)44-29(19-24-11-7-5-8-12-24)35(50)41-23-32(48)43-30(38(53)54-2)20-25-15-17-27(47)18-16-25/h5-18,21-22,29-30,47H,4,19-20,23H2,1-3H3,(H,41,50)(H,43,48)(H,44,51)(H,45,49)(H,40,42,46)/b31-22-/t29-,30-/m0/s1.

What are the key properties of ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?

ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 783.86 g/mol, XLogP of 2.51, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 10842973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).