trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid

C46H40N2O8S — CID 22872921

About trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid

trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid (PubChem CID 22872921) has the molecular formula C46H40N2O8S and a molecular weight of 780.90 g/mol. Its IUPAC name is trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
• PubChem CID: 22872921
• Molecular Formula: C46H40N2O8S
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.25
• IUPAC Name: trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
• SMILES: O=C(O)[C@@H]1C(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)O)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)Cc1cccs1
• InChI: InChI=1S/C46H40N2O8S/c49-43(47(27-31-11-4-1-5-12-31)28-32-18-22-36(23-19-32)55-34-13-6-2-7-14-34)39-41(45(51)52)40(42(39)46(53)54)44(50)48(30-38-17-10-26-57-38)29-33-20-24-37(25-21-33)56-35-15-8-3-9-16-35/h1-26,39-42H,27-30H2,(H,51,52)(H,53,54)/t39?,40?,41-,42-/m1/s1
• InChIKey: GKYXCAWQTBANLU-PZZWWNTQSA-N
• XLogP: 8.74
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.90
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid?

The IUPAC name of trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid (CID 22872921) is trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid.

What is the SMILES notation for trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid?

The canonical SMILES for trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid is O=C(O)[C@@H]1C(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)[C@@H](C(=O)O)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)Cc1cccs1.

What is the InChIKey of trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid?

The InChIKey is GKYXCAWQTBANLU-PZZWWNTQSA-N. The full InChI is InChI=1S/C46H40N2O8S/c49-43(47(27-31-11-4-1-5-12-31)28-32-18-22-36(23-19-32)55-34-13-6-2-7-14-34)39-41(45(51)52)40(42(39)46(53)54)44(50)48(30-38-17-10-26-57-38)29-33-20-24-37(25-21-33)56-35-15-8-3-9-16-35/h1-26,39-42H,27-30H2,(H,51,52)(H,53,54)/t39?,40?,41-,42-/m1/s1.

What are the key properties of trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid?

trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid has a molecular weight of 780.90 g/mol, XLogP of 8.74, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 22872921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).