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

C30H53N5O4 — CID 143024003

About (2R)-N-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)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-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)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 143024003) has the molecular formula C30H53N5O4 and a molecular weight of 547.79 g/mol. Its IUPAC name is (2R)-N-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)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-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)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: 143024003
• Molecular Formula: C30H53N5O4
• Molecular Weight: 547.79 g/mol
• Exact Mass: 547.41
• IUPAC Name: (2R)-N-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CNC(=O)C1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C
• InChI: InChI=1S/C30H53N5O4/c1-19(2)24(18-21(5)28(38)35-17-13-15-22(35)26(36)31-9)33(10)29(39)25(30(6,7)8)32-27(37)23-14-11-12-16-34(23)20(3)4/h18-20,22-25H,11-17H2,1-10H3,(H,31,36)(H,32,37)/b21-18+/t22?,23-,24-,25?/m1/s1
• InChIKey: QYBFLOYFXQXYQG-QECCIQOLSA-N
• XLogP: 2.95
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.79
LogP ≤ 5	2.95
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-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)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-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 143024003) is (2R)-N-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)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-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)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-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CNC(=O)C1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C.

What is the InChIKey of (2R)-N-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)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 QYBFLOYFXQXYQG-QECCIQOLSA-N. The full InChI is InChI=1S/C30H53N5O4/c1-19(2)24(18-21(5)28(38)35-17-13-15-22(35)26(36)31-9)33(10)29(39)25(30(6,7)8)32-27(37)23-14-11-12-16-34(23)20(3)4/h18-20,22-25H,11-17H2,1-10H3,(H,31,36)(H,32,37)/b21-18+/t22?,23-,24-,25?/m1/s1.

What are the key properties of (2R)-N-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)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-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)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 547.79 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[[(E,3S)-2,5-dimethyl-6-[2-(methylcarbamoyl)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 143024003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).