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

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

N-[(2S)-1-[[(E,3S)-6-(4-fluoroanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 58650327) has the molecular formula C29H45FN4O3 and a molecular weight of 516.70 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-6-(4-fluoroanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound Name	N-[(2S)-1-[[(E,3S)-6-(4-fluoroanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID	58650327
Molecular Formula	C29H45FN4O3
Molecular Weight	516.70 g/mol
Exact Mass	516.35
IUPAC Name	N-[(2S)-1-[[(E,3S)-6-(4-fluoroanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILES	C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)Nc1ccc(F)cc1
InChI	InChI=1S/C29H45FN4O3/c1-18(2)25(17-21(7)27(35)31-23-14-12-22(30)13-15-23)33(8)29(37)26(19(3)4)32-28(36)24-11-9-10-16-34(24)20(5)6/h12-15,17-20,24-26H,9-11,16H2,1-8H3,(H,31,35)(H,32,36)/b21-17+/t24?,25-,26+/m1/s1
InChIKey	XMWZDJNQXPEXJR-ZQJDQKQDSA-N
XLogP	4.60
TPSA	81.75 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	4.60
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 N-[(2S)-1-[[(E,3S)-6-(4-fluoroanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(E,3S)-6-(4-fluoroanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 58650327) is N-[(2S)-1-[[(E,3S)-6-(4-fluoroanilino)-2,5-dimethyl-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 N-[(2S)-1-[[(E,3S)-6-(4-fluoroanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(E,3S)-6-(4-fluoroanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)Nc1ccc(F)cc1.

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

The InChIKey is XMWZDJNQXPEXJR-ZQJDQKQDSA-N. The full InChI is InChI=1S/C29H45FN4O3/c1-18(2)25(17-21(7)27(35)31-23-14-12-22(30)13-15-23)33(8)29(37)26(19(3)4)32-28(36)24-11-9-10-16-34(24)20(5)6/h12-15,17-20,24-26H,9-11,16H2,1-8H3,(H,31,35)(H,32,36)/b21-17+/t24?,25-,26+/m1/s1.

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

N-[(2S)-1-[[(E,3S)-6-(4-fluoroanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 516.70 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(E,3S)-6-(4-fluoroanilino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 58650327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).