(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)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 59234471

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

(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)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 59234471) has the molecular formula C33H59N5O4 and a molecular weight of 589.87 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)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: (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)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: 59234471
• Molecular Formula: C33H59N5O4
• Molecular Weight: 589.87 g/mol
• Exact Mass: 589.46
• IUPAC Name: (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)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@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(C)C
• InChI: InChI=1S/C33H59N5O4/c1-21(2)20-34-29(39)25-16-14-18-38(25)31(41)24(7)19-27(22(3)4)36(11)32(42)28(33(8,9)10)35-30(40)26-15-12-13-17-37(26)23(5)6/h19,21-23,25-28H,12-18,20H2,1-11H3,(H,34,39)(H,35,40)/b24-19+/t25-,26+,27+,28+/m0/s1
• InChIKey: FLGUEEUQIZSAKH-UHXIUBLTSA-N
• XLogP: 3.97
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.87
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
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 (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)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 (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 59234471) is (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)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 (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)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 (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)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@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(C)C.

What is the InChIKey of (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)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 FLGUEEUQIZSAKH-UHXIUBLTSA-N. The full InChI is InChI=1S/C33H59N5O4/c1-21(2)20-34-29(39)25-16-14-18-38(25)31(41)24(7)19-27(22(3)4)36(11)32(42)28(33(8,9)10)35-30(40)26-15-12-13-17-37(26)23(5)6/h19,21-23,25-28H,12-18,20H2,1-11H3,(H,34,39)(H,35,40)/b24-19+/t25-,26+,27+,28+/m0/s1.

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

(2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)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 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-[(2S)-2-(2-methylpropylcarbamoyl)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 59234471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).