ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate

C38H41N5O7S — CID 10349867

About ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate

ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate (PubChem CID 10349867) has the molecular formula C38H41N5O7S and a molecular weight of 711.84 g/mol. Its IUPAC name is ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
• PubChem CID: 10349867
• Molecular Formula: C38H41N5O7S
• Molecular Weight: 711.84 g/mol
• Exact Mass: 711.27
• IUPAC Name: ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
• SMILES: CCOC(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=N/C(=O)Oc2ccc(OC)cc2)s1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H41N5O7S/c1-3-49-32(44)24-40-34(33(25-11-6-4-7-12-25)26-13-8-5-9-14-26)37(46)43-22-10-15-30(43)36(45)41-23-29-20-21-31(51-29)35(39)42-38(47)50-28-18-16-27(48-2)17-19-28/h4-9,11-14,16-21,30,33-34,40H,3,10,15,22-24H2,1-2H3,(H,41,45)(H2,39,42,47)/t30-,34+/m0/s1
• InChIKey: SSRUAPGQKMHYMZ-BFGHFXMOSA-N
• XLogP: 4.62
• TPSA: 161.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.84
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?

The IUPAC name of ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate (CID 10349867) is ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?

The canonical SMILES for ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate is CCOC(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=N/C(=O)Oc2ccc(OC)cc2)s1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?

The InChIKey is SSRUAPGQKMHYMZ-BFGHFXMOSA-N. The full InChI is InChI=1S/C38H41N5O7S/c1-3-49-32(44)24-40-34(33(25-11-6-4-7-12-25)26-13-8-5-9-14-26)37(46)43-22-10-15-30(43)36(45)41-23-29-20-21-31(51-29)35(39)42-38(47)50-28-18-16-27(48-2)17-19-28/h4-9,11-14,16-21,30,33-34,40H,3,10,15,22-24H2,1-2H3,(H,41,45)(H2,39,42,47)/t30-,34+/m0/s1.

What are the key properties of ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?

ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate has a molecular weight of 711.84 g/mol, XLogP of 4.62, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate is sourced from PubChem (CID 10349867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).