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

C24H34F3N3O4 — CID 67773918

IUPAC(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
SMILESCC1CCCCC1NC(=O)C=C[C@H](CCc1ccccc1)NC(=O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N3O2.C2HF3O2/c1-16-8-6-7-11-20(16)25-21(26)15-14-19(24-22(27)17(2)23)13-12-18-9-4-3-5-10-18;3-2(4,5)1(6)7/h3-5,9-10,14-17,19-20H,6-8,11-13,23H2,1-2H3,(H,24,27)(H,25,26);(H,6,7)/t16?,17-,19-,20?;/m0./s1
InChIKeyCASJUXXHLOWOHC-IJVSMGQHSA-N
MW485.55 g/mol
LogP3.34
Rot. Bonds8

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

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 67773918) has the molecular formula C24H34F3N3O4 and a molecular weight of 485.55 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID67773918
Molecular FormulaC24H34F3N3O4
Molecular Weight485.55 g/mol
Exact Mass485.25
IUPAC Name(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
SMILESCC1CCCCC1NC(=O)C=C[C@H](CCc1ccccc1)NC(=O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C22H33N3O2.C2HF3O2/c1-16-8-6-7-11-20(16)25-21(26)15-14-19(24-22(27)17(2)23)13-12-18-9-4-3-5-10-18;3-2(4,5)1(6)7/h3-5,9-10,14-17,19-20H,6-8,11-13,23H2,1-2H3,(H,24,27)(H,25,26);(H,6,7)/t16?,17-,19-,20?;/m0./s1
InChIKeyCASJUXXHLOWOHC-IJVSMGQHSA-N
XLogP3.34
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67773808
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide
CID 50938680
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569
methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 67772491
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
(2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid
CID 943588
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
(2S)-N-[(E,3S)-6-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67772924

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid (CID 67773918) is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid is CC1CCCCC1NC(=O)C=C[C@H](CCc1ccccc1)NC(=O)[C@H](C)N.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is CASJUXXHLOWOHC-IJVSMGQHSA-N. The full InChI is InChI=1S/C22H33N3O2.C2HF3O2/c1-16-8-6-7-11-20(16)25-21(26)15-14-19(24-22(27)17(2)23)13-12-18-9-4-3-5-10-18;3-2(4,5)1(6)7/h3-5,9-10,14-17,19-20H,6-8,11-13,23H2,1-2H3,(H,24,27)(H,25,26);(H,6,7)/t16?,17-,19-,20?;/m0./s1.
What are the key properties of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 485.55 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67773918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).