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

C33H59N5O4 — CID 21031637

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

N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(propan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 21031637) has the molecular formula C33H59N5O4 and a molecular weight of 589.87 g/mol. Its IUPAC name is N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(propan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(propan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 21031637
• Molecular Formula: C33H59N5O4
• Molecular Weight: 589.87 g/mol
• Exact Mass: 589.46
• IUPAC Name: N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(propan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C)C(C)C
• InChI: InChI=1S/C33H59N5O4/c1-21(2)27(20-24(7)30(40)38-19-15-17-26(38)31(41)35(11)22(3)4)36(12)32(42)28(33(8,9)10)34-29(39)25-16-13-14-18-37(25)23(5)6/h20-23,25-28H,13-19H2,1-12H3,(H,34,39)/b24-20+
• InChIKey: WRYVWTBVOSBCFD-HIXSDJFHSA-N
• XLogP: 4.07
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.87
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(propan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 21031637) is N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(propan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

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

The canonical SMILES for N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(propan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCCC1C(=O)N(C)C(C)C.

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

The InChIKey is WRYVWTBVOSBCFD-HIXSDJFHSA-N. The full InChI is InChI=1S/C33H59N5O4/c1-21(2)27(20-24(7)30(40)38-19-15-17-26(38)31(41)35(11)22(3)4)36(12)32(42)28(33(8,9)10)34-29(39)25-16-13-14-18-37(25)23(5)6/h20-23,25-28H,13-19H2,1-12H3,(H,34,39)/b24-20+.

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

N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(propan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 589.87 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E)-2,5-dimethyl-6-[2-[methyl(propan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 21031637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).