3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid

C42H46N2O8 — CID 67770557

IUPAC3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCC[C@H](C)N(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)[C@@H](C)CC
InChIInChI=1S/C42H46N2O8/c1-5-27(3)43(25-29-17-21-33(22-18-29)51-31-13-9-7-10-14-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(28(4)6-2)26-30-19-23-34(24-20-30)52-32-15-11-8-12-16-32/h7-24,27-28,35-38H,5-6,25-26H2,1-4H3,(H,47,48)(H,49,50)/t27-,28-,35?,36?,37?,38?/m0/s1
InChIKeyBWVCEJQVBQQFPC-FZLBDIKKSA-N
MW706.84 g/mol
LogP7.87
Rot. Bonds16

About 3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid

3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 67770557) has the molecular formula C42H46N2O8 and a molecular weight of 706.84 g/mol. Its IUPAC name is 3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID67770557
Molecular FormulaC42H46N2O8
Molecular Weight706.84 g/mol
Exact Mass706.33
IUPAC Name3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCC[C@H](C)N(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)[C@@H](C)CC
InChIInChI=1S/C42H46N2O8/c1-5-27(3)43(25-29-17-21-33(22-18-29)51-31-13-9-7-10-14-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(28(4)6-2)26-30-19-23-34(24-20-30)52-32-15-11-8-12-16-32/h7-24,27-28,35-38H,5-6,25-26H2,1-4H3,(H,47,48)(H,49,50)/t27-,28-,35?,36?,37?,38?/m0/s1
InChIKeyBWVCEJQVBQQFPC-FZLBDIKKSA-N
XLogP7.87
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 10508723
3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770792
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069170
(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663890
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
(1R,2R,3R,4R)-3,4-bis[[(1S)-1-(4-phenoxyphenyl)butyl]-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663928
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
benzyl(butan-2-yl)carbamic acid
CID 18954164

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 67770557) is 3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is CC[C@H](C)N(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)[C@@H](C)CC.
What is the InChIKey of 3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is BWVCEJQVBQQFPC-FZLBDIKKSA-N. The full InChI is InChI=1S/C42H46N2O8/c1-5-27(3)43(25-29-17-21-33(22-18-29)51-31-13-9-7-10-14-31)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(28(4)6-2)26-30-19-23-34(24-20-30)52-32-15-11-8-12-16-32/h7-24,27-28,35-38H,5-6,25-26H2,1-4H3,(H,47,48)(H,49,50)/t27-,28-,35?,36?,37?,38?/m0/s1.
What are the key properties of 3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 706.84 g/mol, XLogP of 7.87, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 67770557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).