(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C23H38F3N3O4 — CID 123330666

IUPAC(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1CC(F)(F)F)C(C)(C)C)C(=O)O
InChIInChI=1S/C23H38F3N3O4/c1-14(2)17(12-15(3)21(32)33)28(7)20(31)18(22(4,5)6)27-19(30)16-10-8-9-11-29(16)13-23(24,25)26/h12,14,16-18H,8-11,13H2,1-7H3,(H,27,30)(H,32,33)/t16-,17-,18-/m1/s1
InChIKeyUWCMLSAEWAYUEB-KZNAEPCWSA-N
MW477.57 g/mol
LogP3.45
Rot. Bonds8

About (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 123330666) has the molecular formula C23H38F3N3O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID123330666
Molecular FormulaC23H38F3N3O4
Molecular Weight477.57 g/mol
Exact Mass477.28
IUPAC Name(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1CC(F)(F)F)C(C)(C)C)C(=O)O
InChIInChI=1S/C23H38F3N3O4/c1-14(2)17(12-15(3)21(32)33)28(7)20(31)18(22(4,5)6)27-19(30)16-10-8-9-11-29(16)13-23(24,25)26/h12,14,16-18H,8-11,13H2,1-7H3,(H,27,30)(H,32,33)/t16-,17-,18-/m1/s1
InChIKeyUWCMLSAEWAYUEB-KZNAEPCWSA-N
XLogP3.45
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 123330666) is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1CC(F)(F)F)C(C)(C)C)C(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is UWCMLSAEWAYUEB-KZNAEPCWSA-N. The full InChI is InChI=1S/C23H38F3N3O4/c1-14(2)17(12-15(3)21(32)33)28(7)20(31)18(22(4,5)6)27-19(30)16-10-8-9-11-29(16)13-23(24,25)26/h12,14,16-18H,8-11,13H2,1-7H3,(H,27,30)(H,32,33)/t16-,17-,18-/m1/s1.
What are the key properties of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 477.57 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(2,2,2-trifluoroethyl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 123330666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).