(E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane

C28H49FN4O4 — CID 145131359

IUPAC(E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)CC(C)(C)c1cccc(CNF)c1)C(C)(C)C)C(=O)O.CCC.CN
InChIInChI=1S/C24H36FN3O4.C3H8.CH5N/c1-16(22(31)32)11-12-28(7)21(30)20(23(2,3)4)27-19(29)14-24(5,6)18-10-8-9-17(13-18)15-26-25;1-3-2;1-2/h8-11,13,20,26H,12,14-15H2,1-7H3,(H,27,29)(H,31,32);3H2,1-2H3;2H2,1H3/b16-11+;;
InChIKeyNRVRLMYJDYAJAR-RPVSWQTKSA-N
MW524.72 g/mol
LogP4.34
Rot. Bonds10

About (E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane

(E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane (PubChem CID 145131359) has the molecular formula C28H49FN4O4 and a molecular weight of 524.72 g/mol. Its IUPAC name is (E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane.

Molecular Properties

Compound Name(E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane
PubChem CID145131359
Molecular FormulaC28H49FN4O4
Molecular Weight524.72 g/mol
Exact Mass524.37
IUPAC Name(E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)CC(C)(C)c1cccc(CNF)c1)C(C)(C)C)C(=O)O.CCC.CN
InChIInChI=1S/C24H36FN3O4.C3H8.CH5N/c1-16(22(31)32)11-12-28(7)21(30)20(23(2,3)4)27-19(29)14-24(5,6)18-10-8-9-17(13-18)15-26-25;1-3-2;1-2/h8-11,13,20,26H,12,14-15H2,1-7H3,(H,27,29)(H,31,32);3H2,1-2H3;2H2,1H3/b16-11+;;
InChIKeyNRVRLMYJDYAJAR-RPVSWQTKSA-N
XLogP4.34
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.72
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane?
The IUPAC name of (E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane (CID 145131359) is (E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane.
What is the SMILES notation for (E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane?
The canonical SMILES for (E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane is C/C(=C\CN(C)C(=O)C(NC(=O)CC(C)(C)c1cccc(CNF)c1)C(C)(C)C)C(=O)O.CCC.CN.
What is the InChIKey of (E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane?
The InChIKey is NRVRLMYJDYAJAR-RPVSWQTKSA-N. The full InChI is InChI=1S/C24H36FN3O4.C3H8.CH5N/c1-16(22(31)32)11-12-28(7)21(30)20(23(2,3)4)27-19(29)14-24(5,6)18-10-8-9-17(13-18)15-26-25;1-3-2;1-2/h8-11,13,20,26H,12,14-15H2,1-7H3,(H,27,29)(H,31,32);3H2,1-2H3;2H2,1H3/b16-11+;;.
What are the key properties of (E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane?
(E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane has a molecular weight of 524.72 g/mol, XLogP of 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[[3-[3-[(fluoroamino)methyl]phenyl]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;methanamine;propane is sourced from PubChem (CID 145131359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).