(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid

About (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid

(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid (PubChem CID 58650274) has the molecular formula C24H43N3O4 and a molecular weight of 437.63 g/mol. Its IUPAC name is (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid.

Molecular Properties

Compound Name	(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
PubChem CID	58650274
Molecular Formula	C24H43N3O4
Molecular Weight	437.63 g/mol
Exact Mass	437.33
IUPAC Name	(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
SMILES	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CC[C@H](C)CN1C(C)C)C(C)C)C(=O)O
InChI	InChI=1S/C24H43N3O4/c1-14(2)20(12-18(8)24(30)31)26(9)23(29)21(15(3)4)25-22(28)19-11-10-17(7)13-27(19)16(5)6/h12,14-17,19-21H,10-11,13H2,1-9H3,(H,25,28)(H,30,31)/b18-12+/t17-,19?,20+,21-/m0/s1
InChIKey	PYWUMUIESAUXSI-OWTUOZTHSA-N
XLogP	3.15
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	3.15
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)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?

The IUPAC name of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid (CID 58650274) is (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid.

What is the SMILES notation for (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?

The canonical SMILES for (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CC[C@H](C)CN1C(C)C)C(C)C)C(=O)O.

What is the InChIKey of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?

The InChIKey is PYWUMUIESAUXSI-OWTUOZTHSA-N. The full InChI is InChI=1S/C24H43N3O4/c1-14(2)20(12-18(8)24(30)31)26(9)23(29)21(15(3)4)25-22(28)19-11-10-17(7)13-27(19)16(5)6/h12,14-17,19-21H,10-11,13H2,1-9H3,(H,25,28)(H,30,31)/b18-12+/t17-,19?,20+,21-/m0/s1.

What are the key properties of (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid?

(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid has a molecular weight of 437.63 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(5S)-5-methyl-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid is sourced from PubChem (CID 58650274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).