(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid

C39H43N3O6 — CID 18664036

IUPAC(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](N)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C39H43N3O6/c1-3-23-41(25-27-15-19-31(20-16-27)47-29-11-7-5-8-12-29)37(43)33-34(36(40)35(33)39(45)46)38(44)42(24-4-2)26-28-17-21-32(22-18-28)48-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26,40H2,1-2H3,(H,45,46)/t33-,34-,35-,36-/m1/s1
InChIKeyMDXOJVXNENWFGO-MGXDLYCJSA-N
MW649.79 g/mol
LogP6.72
Rot. Bonds15

About (1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid

(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 18664036) has the molecular formula C39H43N3O6 and a molecular weight of 649.79 g/mol. Its IUPAC name is (1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID18664036
Molecular FormulaC39H43N3O6
Molecular Weight649.79 g/mol
Exact Mass649.32
IUPAC Name(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](N)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C39H43N3O6/c1-3-23-41(25-27-15-19-31(20-16-27)47-29-11-7-5-8-12-29)37(43)33-34(36(40)35(33)39(45)46)38(44)42(24-4-2)26-28-17-21-32(22-18-28)48-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26,40H2,1-2H3,(H,45,46)/t33-,34-,35-,36-/m1/s1
InChIKeyMDXOJVXNENWFGO-MGXDLYCJSA-N
XLogP6.72
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069304
(1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664038
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67602166
(1R,2S,3R,4S)-2-(cyanomethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664040
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
2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67602199
(1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide
CID 67601479
(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
CID 18663989
(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663890

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (CID 18664036) is (1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](N)[C@@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is MDXOJVXNENWFGO-MGXDLYCJSA-N. The full InChI is InChI=1S/C39H43N3O6/c1-3-23-41(25-27-15-19-31(20-16-27)47-29-11-7-5-8-12-29)37(43)33-34(36(40)35(33)39(45)46)38(44)42(24-4-2)26-28-17-21-32(22-18-28)48-30-13-9-6-10-14-30/h5-22,33-36H,3-4,23-26,40H2,1-2H3,(H,45,46)/t33-,34-,35-,36-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 649.79 g/mol, XLogP of 6.72, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 18664036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).