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

C44H38N2O8S2 — CID 19069334

IUPAC3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)Cc2cccs2)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)Cc1cccs1
InChIInChI=1S/C44H38N2O8S2/c47-41(45(27-35-13-7-23-55-35)25-29-15-19-33(20-16-29)53-31-9-3-1-4-10-31)37-38(40(44(51)52)39(37)43(49)50)42(48)46(28-36-14-8-24-56-36)26-30-17-21-34(22-18-30)54-32-11-5-2-6-12-32/h1-24,37-40H,25-28H2,(H,49,50)(H,51,52)
InChIKeyPYFWDXWDYPQKDQ-UHFFFAOYSA-N
MW786.93 g/mol
LogP8.80
Rot. Bonds16

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

3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 19069334) has the molecular formula C44H38N2O8S2 and a molecular weight of 786.93 g/mol. Its IUPAC name is 3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID19069334
Molecular FormulaC44H38N2O8S2
Molecular Weight786.93 g/mol
Exact Mass786.21
IUPAC Name3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)Cc2cccs2)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)Cc1cccs1
InChIInChI=1S/C44H38N2O8S2/c47-41(45(27-35-13-7-23-55-35)25-29-15-19-33(20-16-29)53-31-9-3-1-4-10-31)37-38(40(44(51)52)39(37)43(49)50)42(48)46(28-36-14-8-24-56-36)26-30-17-21-34(22-18-30)54-32-11-5-2-6-12-32/h1-24,37-40H,25-28H2,(H,49,50)(H,51,52)
InChIKeyPYFWDXWDYPQKDQ-UHFFFAOYSA-N
XLogP8.80
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.93
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 22872921
2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048165
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048170
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663890
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 10508723
3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069170
2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048208
(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67602166
2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069304

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 19069334) is 3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid is O=C(O)C1C(C(=O)O)C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)Cc2cccs2)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)Cc1cccs1.
What is the InChIKey of 3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is PYFWDXWDYPQKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2O8S2/c47-41(45(27-35-13-7-23-55-35)25-29-15-19-33(20-16-29)53-31-9-3-1-4-10-31)37-38(40(44(51)52)39(37)43(49)50)42(48)46(28-36-14-8-24-56-36)26-30-17-21-34(22-18-30)54-32-11-5-2-6-12-32/h1-24,37-40H,25-28H2,(H,49,50)(H,51,52).
What are the key properties of 3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid?
3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 786.93 g/mol, XLogP of 8.80, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 19069334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).