diethyl 5-[[(2R)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C29H37N5O6S2 — CID 98229169

About diethyl 5-[[(2R)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(2R)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 98229169) has the molecular formula C29H37N5O6S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is diethyl 5-[[(2R)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(2R)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 98229169
• Molecular Formula: C29H37N5O6S2
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.22
• IUPAC Name: diethyl 5-[[(2R)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-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)c3ccc(C(C)(C)C)cc3)n2C)c(C(=O)OCC)c1C
• InChI: InChI=1S/C29H37N5O6S2/c1-9-39-26(37)21-16(3)22(27(38)40-10-2)42-25(21)31-23(35)17(4)41-28-33-32-20(34(28)8)15-30-24(36)18-11-13-19(14-12-18)29(5,6)7/h11-14,17H,9-10,15H2,1-8H3,(H,30,36)(H,31,35)/t17-/m1/s1
• InChIKey: WBSKBHXJJBTZTQ-QGZVFWFLSA-N
• XLogP: 4.89
• TPSA: 141.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[[(2R)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 98229169) is diethyl 5-[[(2R)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for diethyl 5-[[(2R)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-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)c3ccc(C(C)(C)C)cc3)n2C)c(C(=O)OCC)c1C.

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

The InChIKey is WBSKBHXJJBTZTQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H37N5O6S2/c1-9-39-26(37)21-16(3)22(27(38)40-10-2)42-25(21)31-23(35)17(4)41-28-33-32-20(34(28)8)15-30-24(36)18-11-13-19(14-12-18)29(5,6)7/h11-14,17H,9-10,15H2,1-8H3,(H,30,36)(H,31,35)/t17-/m1/s1.

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

diethyl 5-[[(2R)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 615.78 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(2R)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 98229169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).