N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide

C32H35NO4 — CID 54693682

IUPACN-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide
SMILESC[C@H](C1=C(O)C(CCc2ccccc2)(C(=O)NCc2ccc(C(C)(C)C)cc2)OC1=O)c1ccccc1
InChIInChI=1S/C32H35NO4/c1-22(25-13-9-6-10-14-25)27-28(34)32(37-29(27)35,20-19-23-11-7-5-8-12-23)30(36)33-21-24-15-17-26(18-16-24)31(2,3)4/h5-18,22,34H,19-21H2,1-4H3,(H,33,36)/t22-,32?/m0/s1
InChIKeyPCMRLOMMAYYDQP-LCUARMQBSA-N
MW497.64 g/mol
LogP6.14
Rot. Bonds8

About N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide

N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide (PubChem CID 54693682) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide
PubChem CID54693682
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC NameN-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide
SMILESC[C@H](C1=C(O)C(CCc2ccccc2)(C(=O)NCc2ccc(C(C)(C)C)cc2)OC1=O)c1ccccc1
InChIInChI=1S/C32H35NO4/c1-22(25-13-9-6-10-14-25)27-28(34)32(37-29(27)35,20-19-23-11-7-5-8-12-23)30(36)33-21-24-15-17-26(18-16-24)31(2,3)4/h5-18,22,34H,19-21H2,1-4H3,(H,33,36)/t22-,32?/m0/s1
InChIKeyPCMRLOMMAYYDQP-LCUARMQBSA-N
XLogP6.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide (CID 54693682) is N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide is C[C@H](C1=C(O)C(CCc2ccccc2)(C(=O)NCc2ccc(C(C)(C)C)cc2)OC1=O)c1ccccc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide?
The InChIKey is PCMRLOMMAYYDQP-LCUARMQBSA-N. The full InChI is InChI=1S/C32H35NO4/c1-22(25-13-9-6-10-14-25)27-28(34)32(37-29(27)35,20-19-23-11-7-5-8-12-23)30(36)33-21-24-15-17-26(18-16-24)31(2,3)4/h5-18,22,34H,19-21H2,1-4H3,(H,33,36)/t22-,32?/m0/s1.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide?
N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-oxo-4-[(1S)-1-phenylethyl]-2-(2-phenylethyl)furan-2-carboxamide is sourced from PubChem (CID 54693682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).