(2R)-N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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

C36H63N5O4 — CID 59234296

About (2R)-N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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 59234296) has the molecular formula C36H63N5O4 and a molecular weight of 629.93 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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: 59234296
• Molecular Formula: C36H63N5O4
• Molecular Weight: 629.93 g/mol
• Exact Mass: 629.49
• IUPAC Name: (2R)-N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1
• InChI: InChI=1S/C36H63N5O4/c1-24(2)30(22-26(5)34(44)41-21-15-19-28(41)32(42)37-23-27-16-11-10-12-17-27)39(9)35(45)31(36(6,7)8)38-33(43)29-18-13-14-20-40(29)25(3)4/h22,24-25,27-31H,10-21,23H2,1-9H3,(H,37,42)(H,38,43)/b26-22+/t28-,29+,30+,31+/m0/s1
• InChIKey: RIOFAFBXBISRKW-VTHUSCGTSA-N
• XLogP: 4.90
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.93
LogP ≤ 5	4.90
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)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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 59234296) is (2R)-N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1.

What is the InChIKey of (2R)-N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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 RIOFAFBXBISRKW-VTHUSCGTSA-N. The full InChI is InChI=1S/C36H63N5O4/c1-24(2)30(22-26(5)34(44)41-21-15-19-28(41)32(42)37-23-27-16-11-10-12-17-27)39(9)35(45)31(36(6,7)8)38-33(43)29-18-13-14-20-40(29)25(3)4/h22,24-25,27-31H,10-21,23H2,1-9H3,(H,37,42)(H,38,43)/b26-22+/t28-,29+,30+,31+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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 629.93 g/mol, XLogP of 4.90, 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)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)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 59234296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).