(E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane

About (E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane

(E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (PubChem CID 142814018) has the molecular formula C26H49N3O4 and a molecular weight of 467.70 g/mol. Its IUPAC name is (E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.

Molecular Properties

Compound Name	(E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
PubChem CID	142814018
Molecular Formula	C26H49N3O4
Molecular Weight	467.70 g/mol
Exact Mass	467.37
IUPAC Name	(E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
SMILES	C/C(=C\CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)C(C)C)C(C)(C)C)C(=O)O.CCC
InChI	InChI=1S/C23H41N3O4.C3H8/c1-15(2)17(4)26-13-10-9-11-18(26)20(27)24-19(23(5,6)7)21(28)25(8)14-12-16(3)22(29)30;1-3-2/h12,15,17-19H,9-11,13-14H2,1-8H3,(H,24,27)(H,29,30);3H2,1-2H3/b16-12+;
InChIKey	MUFRRUFUPMXLRF-CLNHMMGSSA-N
XLogP	4.32
TPSA	89.95 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.70
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

The IUPAC name of (E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (CID 142814018) is (E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.

What is the SMILES notation for (E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

The canonical SMILES for (E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is C/C(=C\CN(C)C(=O)C(NC(=O)C1CCCCN1C(C)C(C)C)C(C)(C)C)C(=O)O.CCC.

What is the InChIKey of (E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

The InChIKey is MUFRRUFUPMXLRF-CLNHMMGSSA-N. The full InChI is InChI=1S/C23H41N3O4.C3H8/c1-15(2)17(4)26-13-10-9-11-18(26)20(27)24-19(23(5,6)7)21(28)25(8)14-12-16(3)22(29)30;1-3-2/h12,15,17-19H,9-11,13-14H2,1-8H3,(H,24,27)(H,29,30);3H2,1-2H3/b16-12+;.

What are the key properties of (E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

(E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane has a molecular weight of 467.70 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[3,3-dimethyl-2-[[1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is sourced from PubChem (CID 142814018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).