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

C32H41N5O7S2 — CID 99657127

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

diethyl 5-[[(2R)-2-[[4-cyclohexyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 99657127) has the molecular formula C32H41N5O7S2 and a molecular weight of 671.84 g/mol. Its IUPAC name is diethyl 5-[[(2R)-2-[[4-cyclohexyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(2R)-2-[[4-cyclohexyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 99657127
• Molecular Formula: C32H41N5O7S2
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.24
• IUPAC Name: diethyl 5-[[(2R)-2-[[4-cyclohexyl-5-[[[2-(4-methoxyphenyl)acetyl]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)Cc3ccc(OC)cc3)n2C2CCCCC2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C32H41N5O7S2/c1-6-43-30(40)26-19(3)27(31(41)44-7-2)46-29(26)34-28(39)20(4)45-32-36-35-24(37(32)22-11-9-8-10-12-22)18-33-25(38)17-21-13-15-23(42-5)16-14-21/h13-16,20,22H,6-12,17-18H2,1-5H3,(H,33,38)(H,34,39)/t20-/m1/s1
• InChIKey: ZMLNRMKSCJQAEH-HXUWFJFHSA-N
• XLogP: 5.49
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of diethyl 5-[[(2R)-2-[[4-cyclohexyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 99657127) is diethyl 5-[[(2R)-2-[[4-cyclohexyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]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-[[4-cyclohexyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[(2R)-2-[[4-cyclohexyl-5-[[[2-(4-methoxyphenyl)acetyl]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)Cc3ccc(OC)cc3)n2C2CCCCC2)c(C(=O)OCC)c1C.

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

The InChIKey is ZMLNRMKSCJQAEH-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H41N5O7S2/c1-6-43-30(40)26-19(3)27(31(41)44-7-2)46-29(26)34-28(39)20(4)45-32-36-35-24(37(32)22-11-9-8-10-12-22)18-33-25(38)17-21-13-15-23(42-5)16-14-21/h13-16,20,22H,6-12,17-18H2,1-5H3,(H,33,38)(H,34,39)/t20-/m1/s1.

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

diethyl 5-[[(2R)-2-[[4-cyclohexyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 671.84 g/mol, XLogP of 5.49, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(2R)-2-[[4-cyclohexyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 99657127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).