N-[(2S)-1-[[(E,3S)-6-[(4-bromophenyl)methylamino]-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-bromophenyl)methylamino]-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-bromophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 58650539) has the molecular formula C30H47BrN4O3 and a molecular weight of 591.64 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-6-[(4-bromophenyl)methylamino]-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-bromophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID	58650539
Molecular Formula	C30H47BrN4O3
Molecular Weight	591.64 g/mol
Exact Mass	590.28
IUPAC Name	N-[(2S)-1-[[(E,3S)-6-[(4-bromophenyl)methylamino]-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)NCc1ccc(Br)cc1
InChI	InChI=1S/C30H47BrN4O3/c1-19(2)26(17-22(7)28(36)32-18-23-12-14-24(31)15-13-23)34(8)30(38)27(20(3)4)33-29(37)25-11-9-10-16-35(25)21(5)6/h12-15,17,19-21,25-27H,9-11,16,18H2,1-8H3,(H,32,36)(H,33,37)/b22-17+/t25?,26-,27+/m1/s1
InChIKey	IBFTUJPJVKLWIK-PIZKBTEVSA-N
XLogP	4.90
TPSA	81.75 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	4.90
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-bromophenyl)methylamino]-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-bromophenyl)methylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 58650539) is N-[(2S)-1-[[(E,3S)-6-[(4-bromophenyl)methylamino]-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-bromophenyl)methylamino]-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-bromophenyl)methylamino]-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)NCc1ccc(Br)cc1.

What is the InChIKey of N-[(2S)-1-[[(E,3S)-6-[(4-bromophenyl)methylamino]-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 IBFTUJPJVKLWIK-PIZKBTEVSA-N. The full InChI is InChI=1S/C30H47BrN4O3/c1-19(2)26(17-22(7)28(36)32-18-23-12-14-24(31)15-13-23)34(8)30(38)27(20(3)4)33-29(37)25-11-9-10-16-35(25)21(5)6/h12-15,17,19-21,25-27H,9-11,16,18H2,1-8H3,(H,32,36)(H,33,37)/b22-17+/t25?,26-,27+/m1/s1.

What are the key properties of N-[(2S)-1-[[(E,3S)-6-[(4-bromophenyl)methylamino]-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-bromophenyl)methylamino]-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 591.64 g/mol, XLogP of 4.90, 11 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-bromophenyl)methylamino]-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 58650539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).