(E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide

C27H28IN3O3 — CID 70338444

IUPAC(E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide
SMILESO=C(/C=C/[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1)NCCCI
InChIInChI=1S/C27H28IN3O3/c28-18-7-19-29-26(32)17-14-23(20-21-8-3-1-4-9-21)31-27(33)30-22-12-15-25(16-13-22)34-24-10-5-2-6-11-24/h1-6,8-17,23H,7,18-20H2,(H,29,32)(H2,30,31,33)/b17-14+/t23-/m1/s1
InChIKeyJQUGVYHVLDFTNL-AKXFXYSNSA-N
MW569.44 g/mol
LogP5.71
Rot. Bonds11

About (E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide

(E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide (PubChem CID 70338444) has the molecular formula C27H28IN3O3 and a molecular weight of 569.44 g/mol. Its IUPAC name is (E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide
PubChem CID70338444
Molecular FormulaC27H28IN3O3
Molecular Weight569.44 g/mol
Exact Mass569.12
IUPAC Name(E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide
SMILESO=C(/C=C/[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1)NCCCI
InChIInChI=1S/C27H28IN3O3/c28-18-7-19-29-26(32)17-14-23(20-21-8-3-1-4-9-21)31-27(33)30-22-12-15-25(16-13-22)34-24-10-5-2-6-11-24/h1-6,8-17,23H,7,18-20H2,(H,29,32)(H2,30,31,33)/b17-14+/t23-/m1/s1
InChIKeyJQUGVYHVLDFTNL-AKXFXYSNSA-N
XLogP5.71
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.44
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 72753695
(E)-N-[3-(methylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
CID 143047127
(E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 143047113
(E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
CID 11214170
(E,4S)-N-[2-(ethylamino)ethyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
CID 71199240
methyl 5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enoate
CID 69430531
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
(3S)-N-[2-(dimethylamino)ethyl]-3-[(4-phenoxyphenyl)carbamoylamino]-4-phenylbutanamide
CID 58843177
(2S)-N-(3-cyclopentylpropyl)-2-[(3-phenoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 58843180
2-(carbamoylamino)-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 18160503
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenyl]carbamoylamino]-3-phenylpropanoate
CID 69435159

Frequently Asked Questions

What is the IUPAC name of (E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide?
The IUPAC name of (E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide (CID 70338444) is (E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide.
What is the SMILES notation for (E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide?
The canonical SMILES for (E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide is O=C(/C=C/[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccccc2)cc1)NCCCI.
What is the InChIKey of (E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide?
The InChIKey is JQUGVYHVLDFTNL-AKXFXYSNSA-N. The full InChI is InChI=1S/C27H28IN3O3/c28-18-7-19-29-26(32)17-14-23(20-21-8-3-1-4-9-21)31-27(33)30-22-12-15-25(16-13-22)34-24-10-5-2-6-11-24/h1-6,8-17,23H,7,18-20H2,(H,29,32)(H2,30,31,33)/b17-14+/t23-/m1/s1.
What are the key properties of (E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide?
(E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide has a molecular weight of 569.44 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide is sourced from PubChem (CID 70338444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).