3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid

C29H27NO8 — CID 18942930

IUPAC3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
SMILESCOC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(Cc1ccccc1)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H27NO8/c1-37-29(36)25-22(23(27(32)33)24(25)28(34)35)26(31)30(16-18-8-4-2-5-9-18)17-19-12-14-21(15-13-19)38-20-10-6-3-7-11-20/h2-15,22-25H,16-17H2,1H3,(H,32,33)(H,34,35)
InChIKeyPSFBXKBIQADIEI-UHFFFAOYSA-N
MW517.53 g/mol
LogP3.83
Rot. Bonds10

About 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid

3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid (PubChem CID 18942930) has the molecular formula C29H27NO8 and a molecular weight of 517.53 g/mol. Its IUPAC name is 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
PubChem CID18942930
Molecular FormulaC29H27NO8
Molecular Weight517.53 g/mol
Exact Mass517.17
IUPAC Name3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
SMILESCOC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(Cc1ccccc1)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H27NO8/c1-37-29(36)25-22(23(27(32)33)24(25)28(34)35)26(31)30(16-18-8-4-2-5-9-18)17-19-12-14-21(15-13-19)38-20-10-6-3-7-11-20/h2-15,22-25H,16-17H2,1H3,(H,32,33)(H,34,35)
InChIKeyPSFBXKBIQADIEI-UHFFFAOYSA-N
XLogP3.83
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
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
(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663890
3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069334
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048170
2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048208
(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 10508723
2-(2-methylpropanoyloxymethoxycarbonyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069446
(1S,2S,3S,4S)-2-(3-methylbutoxycarbonyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18663968
3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770557

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid (CID 18942930) is 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid is COC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(Cc1ccccc1)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid?
The InChIKey is PSFBXKBIQADIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO8/c1-37-29(36)25-22(23(27(32)33)24(25)28(34)35)26(31)30(16-18-8-4-2-5-9-18)17-19-12-14-21(15-13-19)38-20-10-6-3-7-11-20/h2-15,22-25H,16-17H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid?
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid has a molecular weight of 517.53 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 18942930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).