(E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C27H28N2O3 — CID 10320386

IUPAC(E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(\c1ccc(CCNC(=O)Cc2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C27H28N2O3/c30-26(19-22-7-2-1-3-8-22)29-18-16-21-12-14-23(15-13-21)25(10-4-5-11-27(31)32)24-9-6-17-28-20-24/h1-3,6-10,12-15,17,20H,4-5,11,16,18-19H2,(H,29,30)(H,31,32)/b25-10+
InChIKeyKPHKNVUDNXIVFU-KIBLKLHPSA-N
MW428.53 g/mol
LogP4.67
Rot. Bonds11

About (E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10320386) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10320386
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(\c1ccc(CCNC(=O)Cc2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C27H28N2O3/c30-26(19-22-7-2-1-3-8-22)29-18-16-21-12-14-23(15-13-21)25(10-4-5-11-27(31)32)24-9-6-17-28-20-24/h1-3,6-10,12-15,17,20H,4-5,11,16,18-19H2,(H,29,30)(H,31,32)/b25-10+
InChIKeyKPHKNVUDNXIVFU-KIBLKLHPSA-N
XLogP4.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10320386) is (E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid is O=C(O)CCC/C=C(\c1ccc(CCNC(=O)Cc2ccccc2)cc1)c1cccnc1.
What is the InChIKey of (E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is KPHKNVUDNXIVFU-KIBLKLHPSA-N. The full InChI is InChI=1S/C27H28N2O3/c30-26(19-22-7-2-1-3-8-22)29-18-16-21-12-14-23(15-13-21)25(10-4-5-11-27(31)32)24-9-6-17-28-20-24/h1-3,6-10,12-15,17,20H,4-5,11,16,18-19H2,(H,29,30)(H,31,32)/b25-10+.
What are the key properties of (E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 428.53 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10320386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).