(E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide

C28H32N4O2 — CID 71199240

IUPAC(E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
SMILESCCNCCNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H32N4O2/c1-2-29-19-20-30-27(33)18-17-26(21-22-9-5-3-6-10-22)32-28(34)31-25-15-13-24(14-16-25)23-11-7-4-8-12-23/h3-18,26,29H,2,19-21H2,1H3,(H,30,33)(H2,31,32,34)/b18-17+/t26-/m1/s1
InChIKeyRNOYVFJRGPUWNM-VRAYXWLRSA-N
MW456.59 g/mol
LogP4.37
Rot. Bonds11

About (E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide

(E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide (PubChem CID 71199240) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
PubChem CID71199240
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name(E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
SMILESCCNCCNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H32N4O2/c1-2-29-19-20-30-27(33)18-17-26(21-22-9-5-3-6-10-22)32-28(34)31-25-15-13-24(14-16-25)23-11-7-4-8-12-23/h3-18,26,29H,2,19-21H2,1H3,(H,30,33)(H2,31,32,34)/b18-17+/t26-/m1/s1
InChIKeyRNOYVFJRGPUWNM-VRAYXWLRSA-N
XLogP4.37
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Related Compounds

(E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide
CID 11271401
(E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
CID 143047127
(E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
CID 11214170
methyl 5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enoate
CID 69430531
(E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide
CID 70338444
4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 72753695
N-[2-(ethylamino)ethyl]-2-(phenylcarbamoylamino)propanamide
CID 119506823
(E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 143047113
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
methyl 5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pentanoate
CID 69428404
1-ethyl-3-phenylurea;N-ethylpropan-1-amine
CID 70474820
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865

Frequently Asked Questions

What is the IUPAC name of (E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide?
The IUPAC name of (E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide (CID 71199240) is (E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide.
What is the SMILES notation for (E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide?
The canonical SMILES for (E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide is CCNCCNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide?
The InChIKey is RNOYVFJRGPUWNM-VRAYXWLRSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-2-29-19-20-30-27(33)18-17-26(21-22-9-5-3-6-10-22)32-28(34)31-25-15-13-24(14-16-25)23-11-7-4-8-12-23/h3-18,26,29H,2,19-21H2,1H3,(H,30,33)(H2,31,32,34)/b18-17+/t26-/m1/s1.
What are the key properties of (E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide?
(E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide has a molecular weight of 456.59 g/mol, XLogP of 4.37, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide is sourced from PubChem (CID 71199240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).