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

C30H33N5O6S3 — CID 99657108

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

diethyl 3-methyl-5-[[(2R)-2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 99657108) has the molecular formula C30H33N5O6S3 and a molecular weight of 655.82 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[(2R)-2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-methyl-5-[[(2R)-2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 99657108
• Molecular Formula: C30H33N5O6S3
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.16
• IUPAC Name: diethyl 3-methyl-5-[[(2R)-2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-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)c3cccs3)n2CCc2ccccc2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C30H33N5O6S3/c1-5-40-28(38)23-18(3)24(29(39)41-6-2)44-27(23)32-25(36)19(4)43-30-34-33-22(17-31-26(37)21-13-10-16-42-21)35(30)15-14-20-11-8-7-9-12-20/h7-13,16,19H,5-6,14-15,17H2,1-4H3,(H,31,37)(H,32,36)/t19-/m1/s1
• InChIKey: FVXRNNDCNAPLCI-LJQANCHMSA-N
• XLogP: 5.35
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of diethyl 3-methyl-5-[[(2R)-2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate (CID 99657108) is diethyl 3-methyl-5-[[(2R)-2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 3-methyl-5-[[(2R)-2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-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)c3cccs3)n2CCc2ccccc2)c(C(=O)OCC)c1C.

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

The InChIKey is FVXRNNDCNAPLCI-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33N5O6S3/c1-5-40-28(38)23-18(3)24(29(39)41-6-2)44-27(23)32-25(36)19(4)43-30-34-33-22(17-31-26(37)21-13-10-16-42-21)35(30)15-14-20-11-8-7-9-12-20/h7-13,16,19H,5-6,14-15,17H2,1-4H3,(H,31,37)(H,32,36)/t19-/m1/s1.

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

diethyl 3-methyl-5-[[(2R)-2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 655.82 g/mol, XLogP of 5.35, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-methyl-5-[[(2R)-2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 99657108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).