(E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide

C28H32N4O3 — CID 11271401

IUPAC(E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide
SMILESCCNCCNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H32N4O3/c1-2-29-19-20-30-27(33)18-15-24(21-22-9-5-3-6-10-22)32-28(34)31-23-13-16-26(17-14-23)35-25-11-7-4-8-12-25/h3-18,24,29H,2,19-21H2,1H3,(H,30,33)(H2,31,32,34)/b18-15+/t24-/m1/s1
InChIKeyJVLRAKGZBMQMEB-MMYRTMNYSA-N
MW472.59 g/mol
LogP4.49
Rot. Bonds12

About (E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide

(E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide (PubChem CID 11271401) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is (E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide
PubChem CID11271401
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name(E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide
SMILESCCNCCNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H32N4O3/c1-2-29-19-20-30-27(33)18-15-24(21-22-9-5-3-6-10-22)32-28(34)31-23-13-16-26(17-14-23)35-25-11-7-4-8-12-25/h3-18,24,29H,2,19-21H2,1H3,(H,30,33)(H2,31,32,34)/b18-15+/t24-/m1/s1
InChIKeyJVLRAKGZBMQMEB-MMYRTMNYSA-N
XLogP4.49
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide?
The IUPAC name of (E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide (CID 11271401) is (E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide.
What is the SMILES notation for (E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide?
The canonical SMILES for (E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide is CCNCCNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide?
The InChIKey is JVLRAKGZBMQMEB-MMYRTMNYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-2-29-19-20-30-27(33)18-15-24(21-22-9-5-3-6-10-22)32-28(34)31-23-13-16-26(17-14-23)35-25-11-7-4-8-12-25/h3-18,24,29H,2,19-21H2,1H3,(H,30,33)(H2,31,32,34)/b18-15+/t24-/m1/s1.
What are the key properties of (E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide?
(E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide has a molecular weight of 472.59 g/mol, XLogP of 4.49, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide is sourced from PubChem (CID 11271401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).