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

C42H46N2O8 — CID 67770830

IUPAC3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCC[C@H](c1ccc(Oc2ccccc2)cc1)N(C)C(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(C)[C@H](CCC)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C42H46N2O8/c1-5-13-33(27-19-23-31(24-20-27)51-29-15-9-7-10-16-29)43(3)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(4)34(14-6-2)28-21-25-32(26-22-28)52-30-17-11-8-12-18-30/h7-12,15-26,33-38H,5-6,13-14H2,1-4H3,(H,47,48)(H,49,50)/t33-,34-,35?,36?,37?,38?/m1/s1
InChIKeyMKNRJZDJRUFNIC-NJZKXDPPSA-N
MW706.84 g/mol
LogP8.22
Rot. Bonds16

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

3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 67770830) has the molecular formula C42H46N2O8 and a molecular weight of 706.84 g/mol. Its IUPAC name is 3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID67770830
Molecular FormulaC42H46N2O8
Molecular Weight706.84 g/mol
Exact Mass706.33
IUPAC Name3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCCC[C@H](c1ccc(Oc2ccccc2)cc1)N(C)C(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(C)[C@H](CCC)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C42H46N2O8/c1-5-13-33(27-19-23-31(24-20-27)51-29-15-9-7-10-16-29)43(3)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(4)34(14-6-2)28-21-25-32(26-22-28)52-30-17-11-8-12-18-30/h7-12,15-26,33-38H,5-6,13-14H2,1-4H3,(H,47,48)(H,49,50)/t33-,34-,35?,36?,37?,38?/m1/s1
InChIKeyMKNRJZDJRUFNIC-NJZKXDPPSA-N
XLogP8.22
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 ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 67770830) is 3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is CCC[C@H](c1ccc(Oc2ccccc2)cc1)N(C)C(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)N(C)[C@H](CCC)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is MKNRJZDJRUFNIC-NJZKXDPPSA-N. The full InChI is InChI=1S/C42H46N2O8/c1-5-13-33(27-19-23-31(24-20-27)51-29-15-9-7-10-16-29)43(3)39(45)35-36(38(42(49)50)37(35)41(47)48)40(46)44(4)34(14-6-2)28-21-25-32(26-22-28)52-30-17-11-8-12-18-30/h7-12,15-26,33-38H,5-6,13-14H2,1-4H3,(H,47,48)(H,49,50)/t33-,34-,35?,36?,37?,38?/m1/s1.
What are the key properties of 3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 706.84 g/mol, XLogP of 8.22, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[methyl-[(1R)-1-(4-phenoxyphenyl)butyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 67770830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).