diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate

C33H37N5O7S2 — CID 99657100

About diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 99657100) has the molecular formula C33H37N5O7S2 and a molecular weight of 679.82 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 99657100
• Molecular Formula: C33H37N5O7S2
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.21
• IUPAC Name: diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)COc3ccccc3)n2CCc2ccccc2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C33H37N5O7S2/c1-5-43-31(41)27-21(3)28(32(42)44-6-2)47-30(27)35-29(40)22(4)46-33-37-36-25(38(33)18-17-23-13-9-7-10-14-23)19-34-26(39)20-45-24-15-11-8-12-16-24/h7-16,22H,5-6,17-20H2,1-4H3,(H,34,39)(H,35,40)/t22-/m0/s1
• InChIKey: SFEZJUINRGJCQH-QFIPXVFZSA-N
• XLogP: 5.06
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate (CID 99657100) is diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)COc3ccccc3)n2CCc2ccccc2)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is SFEZJUINRGJCQH-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H37N5O7S2/c1-5-43-31(41)27-21(3)28(32(42)44-6-2)47-30(27)35-29(40)22(4)46-33-37-36-25(38(33)18-17-23-13-9-7-10-14-23)19-34-26(39)20-45-24-15-11-8-12-16-24/h7-16,22H,5-6,17-20H2,1-4H3,(H,34,39)(H,35,40)/t22-/m0/s1.

What are the key properties of diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate?

diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 679.82 g/mol, XLogP of 5.06, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 99657100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).