1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid

C29H36F2N2O5 — CID 176799287

IUPAC1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOc1c(C(C)=O)ccc([C@@H](C)N(CCCC(F)(F)c2ccccc2)C(=O)NC2(C(=O)O)CCC2)c1C
InChIInChI=1S/C29H36F2N2O5/c1-5-38-25-19(2)23(13-14-24(25)21(4)34)20(3)33(27(37)32-28(26(35)36)15-9-16-28)18-10-17-29(30,31)22-11-7-6-8-12-22/h6-8,11-14,20H,5,9-10,15-18H2,1-4H3,(H,32,37)(H,35,36)/t20-/m1/s1
InChIKeyWNMAFXRXBWQYLF-HXUWFJFHSA-N
MW530.61 g/mol
LogP6.25
Rot. Bonds12

About 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid

1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 176799287) has the molecular formula C29H36F2N2O5 and a molecular weight of 530.61 g/mol. Its IUPAC name is 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID176799287
Molecular FormulaC29H36F2N2O5
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Name1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOc1c(C(C)=O)ccc([C@@H](C)N(CCCC(F)(F)c2ccccc2)C(=O)NC2(C(=O)O)CCC2)c1C
InChIInChI=1S/C29H36F2N2O5/c1-5-38-25-19(2)23(13-14-24(25)21(4)34)20(3)33(27(37)32-28(26(35)36)15-9-16-28)18-10-17-29(30,31)22-11-7-6-8-12-22/h6-8,11-14,20H,5,9-10,15-18H2,1-4H3,(H,32,37)(H,35,36)/t20-/m1/s1
InChIKeyWNMAFXRXBWQYLF-HXUWFJFHSA-N
XLogP6.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid (CID 176799287) is 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid is CCOc1c(C(C)=O)ccc([C@@H](C)N(CCCC(F)(F)c2ccccc2)C(=O)NC2(C(=O)O)CCC2)c1C.
What is the InChIKey of 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is WNMAFXRXBWQYLF-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36F2N2O5/c1-5-38-25-19(2)23(13-14-24(25)21(4)34)20(3)33(27(37)32-28(26(35)36)15-9-16-28)18-10-17-29(30,31)22-11-7-6-8-12-22/h6-8,11-14,20H,5,9-10,15-18H2,1-4H3,(H,32,37)(H,35,36)/t20-/m1/s1.
What are the key properties of 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid?
1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 530.61 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 176799287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).