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

C40H45N3O6 — CID 67602199

IUPAC2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(N)C1(C)C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C40H45N3O6/c1-4-24-42(26-28-16-20-32(21-17-28)48-30-12-8-6-9-13-30)37(44)35-34(38(45)46)36(41)40(35,3)39(47)43(25-5-2)27-29-18-22-33(23-19-29)49-31-14-10-7-11-15-31/h6-23,34-36H,4-5,24-27,41H2,1-3H3,(H,45,46)
InChIKeyCZSNFSOHMUYUAE-UHFFFAOYSA-N
MW663.82 g/mol
LogP7.11
Rot. Bonds15

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

2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 67602199) has the molecular formula C40H45N3O6 and a molecular weight of 663.82 g/mol. Its IUPAC name is 2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID67602199
Molecular FormulaC40H45N3O6
Molecular Weight663.82 g/mol
Exact Mass663.33
IUPAC Name2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(N)C1(C)C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C40H45N3O6/c1-4-24-42(26-28-16-20-32(21-17-28)48-30-12-8-6-9-13-30)37(44)35-34(38(45)46)36(41)40(35,3)39(47)43(25-5-2)27-29-18-22-33(23-19-29)49-31-14-10-7-11-15-31/h6-23,34-36H,4-5,24-27,41H2,1-3H3,(H,45,46)
InChIKeyCZSNFSOHMUYUAE-UHFFFAOYSA-N
XLogP7.11
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
2-(carboxymethyl)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 19069304
(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67602166
3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770831
(1S,2R,3S,4R)-2-cyano-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664038
(1R,2R,3R,4R)-3,4-bis[2-oxo-2-[(4-phenoxyphenyl)methyl-propylamino]ethyl]cyclobutane-1,2-dicarboxylic acid
CID 18663989
(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-(acetyloxymethoxycarbonyl)-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67663409

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (CID 67602199) is 2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid is CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(N)C1(C)C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is CZSNFSOHMUYUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O6/c1-4-24-42(26-28-16-20-32(21-17-28)48-30-12-8-6-9-13-30)37(44)35-34(38(45)46)36(41)40(35,3)39(47)43(25-5-2)27-29-18-22-33(23-19-29)49-31-14-10-7-11-15-31/h6-23,34-36H,4-5,24-27,41H2,1-3H3,(H,45,46).
What are the key properties of 2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 663.82 g/mol, XLogP of 7.11, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 67602199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).