(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

About (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 59234244) has the molecular formula C24H44N4O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound Name	(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID	59234244
Molecular Formula	C24H44N4O3
Molecular Weight	436.64 g/mol
Exact Mass	436.34
IUPAC Name	(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILES	CNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C
InChI	InChI=1S/C24H44N4O3/c1-15(2)20(14-18(7)22(29)25-8)27(9)24(31)21(16(3)4)26-23(30)19-12-10-11-13-28(19)17(5)6/h14-17,19-21H,10-13H2,1-9H3,(H,25,29)(H,26,30)/b18-14+/t19-,20-,21+/m1/s1
InChIKey	JMLXXBIBDKBUPC-QRVXXFCRSA-N
XLogP	2.57
TPSA	81.75 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	436.64
LogP ≤ 5	2.57
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 (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 59234244) is (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C.

What is the InChIKey of (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is JMLXXBIBDKBUPC-QRVXXFCRSA-N. The full InChI is InChI=1S/C24H44N4O3/c1-15(2)20(14-18(7)22(29)25-8)27(9)24(31)21(16(3)4)26-23(30)19-12-10-11-13-28(19)17(5)6/h14-17,19-21H,10-13H2,1-9H3,(H,25,29)(H,26,30)/b18-14+/t19-,20-,21+/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 436.64 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 59234244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).