(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid

C24H28F3N3O5 — CID 67773808

IUPAC(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](C)N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O3.C2HF3O2/c1-16(23)22(27)25-18(12-11-17-7-4-3-5-8-17)13-14-21(26)24-19-9-6-10-20(15-19)28-2;3-2(4,5)1(6)7/h3-10,13-16,18H,11-12,23H2,1-2H3,(H,24,26)(H,25,27);(H,6,7)/b14-13+;/t16-,18-;/m0./s1
InChIKeyRWBOTCFWGTZNLQ-GIKBCRGYSA-N
MW495.50 g/mol
LogP3.29
Rot. Bonds9

About (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid

(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 67773808) has the molecular formula C24H28F3N3O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID67773808
Molecular FormulaC24H28F3N3O5
Molecular Weight495.50 g/mol
Exact Mass495.20
IUPAC Name(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](C)N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O3.C2HF3O2/c1-16(23)22(27)25-18(12-11-17-7-4-3-5-8-17)13-14-21(26)24-19-9-6-10-20(15-19)28-2;3-2(4,5)1(6)7/h3-10,13-16,18H,11-12,23H2,1-2H3,(H,24,26)(H,25,27);(H,6,7)/b14-13+;/t16-,18-;/m0./s1
InChIKeyRWBOTCFWGTZNLQ-GIKBCRGYSA-N
XLogP3.29
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 67772491
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67775138
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide
CID 50938788
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide
CID 50938680
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide
CID 50939833
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131740410
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
tert-butyl-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 67773053

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid (CID 67773808) is (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid is COc1cccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](C)N)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is RWBOTCFWGTZNLQ-GIKBCRGYSA-N. The full InChI is InChI=1S/C22H27N3O3.C2HF3O2/c1-16(23)22(27)25-18(12-11-17-7-4-3-5-8-17)13-14-21(26)24-19-9-6-10-20(15-19)28-2;3-2(4,5)1(6)7/h3-10,13-16,18H,11-12,23H2,1-2H3,(H,24,26)(H,25,27);(H,6,7)/b14-13+;/t16-,18-;/m0./s1.
What are the key properties of (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 495.50 g/mol, XLogP of 3.29, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67773808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).