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

C32H35N5O7S2 — CID 99666829

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

diethyl 5-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 99666829) has the molecular formula C32H35N5O7S2 and a molecular weight of 665.79 g/mol. Its IUPAC name is diethyl 5-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 99666829
• Molecular Formula: C32H35N5O7S2
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.20
• IUPAC Name: diethyl 5-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)COc3ccccc3)n2Cc2ccccc2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C32H35N5O7S2/c1-5-42-30(40)26-20(3)27(31(41)43-6-2)46-29(26)34-28(39)21(4)45-32-36-35-24(37(32)18-22-13-9-7-10-14-22)17-33-25(38)19-44-23-15-11-8-12-16-23/h7-16,21H,5-6,17-19H2,1-4H3,(H,33,38)(H,34,39)/t21-/m0/s1
• InChIKey: FKBVLZOMLVIHET-NRFANRHFSA-N
• XLogP: 4.86
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 99666829) is diethyl 5-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)COc3ccccc3)n2Cc2ccccc2)c(C(=O)OCC)c1C.

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

The InChIKey is FKBVLZOMLVIHET-NRFANRHFSA-N. The full InChI is InChI=1S/C32H35N5O7S2/c1-5-42-30(40)26-20(3)27(31(41)43-6-2)46-29(26)34-28(39)21(4)45-32-36-35-24(37(32)18-22-13-9-7-10-14-22)17-33-25(38)19-44-23-15-11-8-12-16-23/h7-16,21H,5-6,17-19H2,1-4H3,(H,33,38)(H,34,39)/t21-/m0/s1.

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

diethyl 5-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 665.79 g/mol, XLogP of 4.86, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 99666829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).