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

C23H32F3N3O4 — CID 67775138

IUPAC(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N[C@H](C=CC(=O)NC1CCCCC1)CCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O2.C2HF3O2/c1-16(22)21(26)24-19(13-12-17-8-4-2-5-9-17)14-15-20(25)23-18-10-6-3-7-11-18;3-2(4,5)1(6)7/h2,4-5,8-9,14-16,18-19H,3,6-7,10-13,22H2,1H3,(H,23,25)(H,24,26);(H,6,7)/t16-,19-;/m0./s1
InChIKeyGXOYUXGMYVZMEW-QSVLQNJRSA-N
MW471.52 g/mol
LogP3.09
Rot. Bonds8

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

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 67775138) has the molecular formula C23H32F3N3O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID67775138
Molecular FormulaC23H32F3N3O4
Molecular Weight471.52 g/mol
Exact Mass471.23
IUPAC Name(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N[C@H](C=CC(=O)NC1CCCCC1)CCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O2.C2HF3O2/c1-16(22)21(26)24-19(13-12-17-8-4-2-5-9-17)14-15-20(25)23-18-10-6-3-7-11-18;3-2(4,5)1(6)7/h2,4-5,8-9,14-16,18-19H,3,6-7,10-13,22H2,1H3,(H,23,25)(H,24,26);(H,6,7)/t16-,19-;/m0./s1
InChIKeyGXOYUXGMYVZMEW-QSVLQNJRSA-N
XLogP3.09
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67773918
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide
CID 50938788
(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-(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
(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
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
methyl 3-[[(4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 67772491
N-cyclopentyl-N'-(4-phenylbutan-2-yl)oxamide
CID 18588529
(2S)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-phenylbutanamide
CID 104984652
2-amino-N-(1-cyclohexylethyl)-4-phenylbutanamide
CID 114928101

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid (CID 67775138) is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid is C[C@H](N)C(=O)N[C@H](C=CC(=O)NC1CCCCC1)CCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is GXOYUXGMYVZMEW-QSVLQNJRSA-N. The full InChI is InChI=1S/C21H31N3O2.C2HF3O2/c1-16(22)21(26)24-19(13-12-17-8-4-2-5-9-17)14-15-20(25)23-18-10-6-3-7-11-18;3-2(4,5)1(6)7/h2,4-5,8-9,14-16,18-19H,3,6-7,10-13,22H2,1H3,(H,23,25)(H,24,26);(H,6,7)/t16-,19-;/m0./s1.
What are the key properties of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 471.52 g/mol, XLogP of 3.09, 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-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67775138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).