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

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

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 58650328) has the molecular formula C24H43N3O4 and a molecular weight of 437.63 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name	(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID	58650328
Molecular Formula	C24H43N3O4
Molecular Weight	437.63 g/mol
Exact Mass	437.33
IUPAC Name	(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES	CCCN1CCCCC1C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
InChI	InChI=1S/C24H43N3O4/c1-9-13-27-14-11-10-12-18(27)21(28)25-20(24(5,6)7)22(29)26(8)19(16(2)3)15-17(4)23(30)31/h15-16,18-20H,9-14H2,1-8H3,(H,25,28)(H,30,31)/b17-15+/t18?,19-,20-/m1/s1
InChIKey	JUUKWRJMPYMHNV-DKLPMOIASA-N
XLogP	3.30
TPSA	89.95 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.63
LogP ≤ 5	3.30
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,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 58650328) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCCN1CCCCC1C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C.

What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is JUUKWRJMPYMHNV-DKLPMOIASA-N. The full InChI is InChI=1S/C24H43N3O4/c1-9-13-27-14-11-10-12-18(27)21(28)25-20(24(5,6)7)22(29)26(8)19(16(2)3)15-17(4)23(30)31/h15-16,18-20H,9-14H2,1-8H3,(H,25,28)(H,30,31)/b17-15+/t18?,19-,20-/m1/s1.

What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 437.63 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-propylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 58650328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).