(2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid

C34H54F3N5O5 — CID 11273876

IUPAC(2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCN(C)CC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H53N5O3.C2HF3O2/c1-22(2)25(21-23(3)29(39)37-19-17-35(10)18-20-37)36(11)30(40)27(31(4,5)6)34-28(38)26(33-9)32(7,8)24-15-13-12-14-16-24;3-2(4,5)1(6)7/h12-16,21-22,25-27,33H,17-20H2,1-11H3,(H,34,38);(H,6,7)/b23-21+;/t25-,26-,27-;/m1./s1
InChIKeyNUXFBAWXICELLR-WWFCXBMUSA-N
MW669.83 g/mol
LogP3.92
Rot. Bonds10

About (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid

(2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 11273876) has the molecular formula C34H54F3N5O5 and a molecular weight of 669.83 g/mol. Its IUPAC name is (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid
PubChem CID11273876
Molecular FormulaC34H54F3N5O5
Molecular Weight669.83 g/mol
Exact Mass669.41
IUPAC Name(2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCN(C)CC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H53N5O3.C2HF3O2/c1-22(2)25(21-23(3)29(39)37-19-17-35(10)18-20-37)36(11)30(40)27(31(4,5)6)34-28(38)26(33-9)32(7,8)24-15-13-12-14-16-24;3-2(4,5)1(6)7/h12-16,21-22,25-27,33H,17-20H2,1-11H3,(H,34,38);(H,6,7)/b23-21+;/t25-,26-,27-;/m1./s1
InChIKeyNUXFBAWXICELLR-WWFCXBMUSA-N
XLogP3.92
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.83
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid (CID 11273876) is (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCN(C)CC1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NUXFBAWXICELLR-WWFCXBMUSA-N. The full InChI is InChI=1S/C32H53N5O3.C2HF3O2/c1-22(2)25(21-23(3)29(39)37-19-17-35(10)18-20-37)36(11)30(40)27(31(4,5)6)34-28(38)26(33-9)32(7,8)24-15-13-12-14-16-24;3-2(4,5)1(6)7/h12-16,21-22,25-27,33H,17-20H2,1-11H3,(H,34,38);(H,6,7)/b23-21+;/t25-,26-,27-;/m1./s1.
What are the key properties of (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 669.83 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11273876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).