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

C44H49N3O9 — CID 67602503

IUPAC2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(NC(=O)CCC(=O)O)C1(C)C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C44H49N3O9/c1-4-26-46(28-30-16-20-34(21-17-30)55-32-12-8-6-9-13-32)41(51)39-38(42(52)53)40(45-36(48)24-25-37(49)50)44(39,3)43(54)47(27-5-2)29-31-18-22-35(23-19-31)56-33-14-10-7-11-15-33/h6-23,38-40H,4-5,24-29H2,1-3H3,(H,45,48)(H,49,50)(H,52,53)
InChIKeyFETJMJSEHCCJLC-UHFFFAOYSA-N
MW763.89 g/mol
LogP7.14
Rot. Bonds19

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

2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 67602503) has the molecular formula C44H49N3O9 and a molecular weight of 763.89 g/mol. Its IUPAC name is 2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID67602503
Molecular FormulaC44H49N3O9
Molecular Weight763.89 g/mol
Exact Mass763.35
IUPAC Name2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1C(C(=O)O)C(NC(=O)CCC(=O)O)C1(C)C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C44H49N3O9/c1-4-26-46(28-30-16-20-34(21-17-30)55-32-12-8-6-9-13-32)41(51)39-38(42(52)53)40(45-36(48)24-25-37(49)50)44(39,3)43(54)47(27-5-2)29-31-18-22-35(23-19-31)56-33-14-10-7-11-15-33/h6-23,38-40H,4-5,24-29H2,1-3H3,(H,45,48)(H,49,50)(H,52,53)
InChIKeyFETJMJSEHCCJLC-UHFFFAOYSA-N
XLogP7.14
TPSA162.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.89
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid (CID 67602503) is 2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(3-carboxypropanoylamino)-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(NC(=O)CCC(=O)O)C1(C)C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is FETJMJSEHCCJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N3O9/c1-4-26-46(28-30-16-20-34(21-17-30)55-32-12-8-6-9-13-32)41(51)39-38(42(52)53)40(45-36(48)24-25-37(49)50)44(39,3)43(54)47(27-5-2)29-31-18-22-35(23-19-31)56-33-14-10-7-11-15-33/h6-23,38-40H,4-5,24-29H2,1-3H3,(H,45,48)(H,49,50)(H,52,53).
What are the key properties of 2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid?
2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 763.89 g/mol, XLogP of 7.14, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropanoylamino)-3-methyl-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 67602503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).