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

C35H63N5O5 — CID 163719824

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

(2R)-N-[1-[[(E,3S)-6-[2-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 163719824) has the molecular formula C35H63N5O5 and a molecular weight of 633.92 g/mol. Its IUPAC name is (2R)-N-[1-[[(E,3S)-6-[2-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-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-[1-[[(E,3S)-6-[2-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 163719824
• Molecular Formula: C35H63N5O5
• Molecular Weight: 633.92 g/mol
• Exact Mass: 633.48
• IUPAC Name: (2R)-N-[1-[[(E,3S)-6-[2-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-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(NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CO)C(C)(C)C
• InChI: InChI=1S/C35H63N5O5/c1-22(2)27(20-24(5)32(44)40-19-15-17-26(40)30(42)36-28(21-41)34(6,7)8)38(12)33(45)29(35(9,10)11)37-31(43)25-16-13-14-18-39(25)23(3)4/h20,22-23,25-29,41H,13-19,21H2,1-12H3,(H,36,42)(H,37,43)/b24-20+/t25-,26?,27-,28?,29?/m1/s1
• InChIKey: KQOSCFPDQVFHSC-LEDOROBVSA-N
• XLogP: 3.72
• TPSA: 122.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.92
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[[(E,3S)-6-[2-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-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-[1-[[(E,3S)-6-[2-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 163719824) is (2R)-N-[1-[[(E,3S)-6-[2-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-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-[1-[[(E,3S)-6-[2-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-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-[1-[[(E,3S)-6-[2-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-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(NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CO)C(C)(C)C.

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

The InChIKey is KQOSCFPDQVFHSC-LEDOROBVSA-N. The full InChI is InChI=1S/C35H63N5O5/c1-22(2)27(20-24(5)32(44)40-19-15-17-26(40)30(42)36-28(21-41)34(6,7)8)38(12)33(45)29(35(9,10)11)37-31(43)25-16-13-14-18-39(25)23(3)4/h20,22-23,25-29,41H,13-19,21H2,1-12H3,(H,36,42)(H,37,43)/b24-20+/t25-,26?,27-,28?,29?/m1/s1.

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

(2R)-N-[1-[[(E,3S)-6-[2-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-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 633.92 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[[(E,3S)-6-[2-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-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 163719824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).