2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid

C27H27N3O6 — CID 59897148

IUPAC2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
SMILESN#Cc1cc(C[C@H](NC(=O)c2ccoc2)C(=O)NCCCCc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C27H27N3O6/c28-16-22-14-20(9-10-24(22)36-18-25(31)32)15-23(30-26(33)21-11-13-35-17-21)27(34)29-12-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-11,13-14,17,23H,4-5,8,12,15,18H2,(H,29,34)(H,30,33)(H,31,32)/t23-/m0/s1
InChIKeyCPMZUHCARLGGHL-QHCPKHFHSA-N
MW489.53 g/mol
LogP3.09
Rot. Bonds13

About 2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid

2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid (PubChem CID 59897148) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
PubChem CID59897148
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
SMILESN#Cc1cc(C[C@H](NC(=O)c2ccoc2)C(=O)NCCCCc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C27H27N3O6/c28-16-22-14-20(9-10-24(22)36-18-25(31)32)15-23(30-26(33)21-11-13-35-17-21)27(34)29-12-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-11,13-14,17,23H,4-5,8,12,15,18H2,(H,29,34)(H,30,33)(H,31,32)/t23-/m0/s1
InChIKeyCPMZUHCARLGGHL-QHCPKHFHSA-N
XLogP3.09
TPSA141.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid (CID 59897148) is 2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid is N#Cc1cc(C[C@H](NC(=O)c2ccoc2)C(=O)NCCCCc2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid?
The InChIKey is CPMZUHCARLGGHL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N3O6/c28-16-22-14-20(9-10-24(22)36-18-25(31)32)15-23(30-26(33)21-11-13-35-17-21)27(34)29-12-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-11,13-14,17,23H,4-5,8,12,15,18H2,(H,29,34)(H,30,33)(H,31,32)/t23-/m0/s1.
What are the key properties of 2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid?
2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid has a molecular weight of 489.53 g/mol, XLogP of 3.09, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid is sourced from PubChem (CID 59897148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).