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

C28H50N4O4 — CID 91598218

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

(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 91598218) has the molecular formula C28H50N4O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 91598218
• Molecular Formula: C28H50N4O4
• Molecular Weight: 506.73 g/mol
• Exact Mass: 506.38
• IUPAC Name: (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C28H50N4O4/c1-18(2)24(16-21(7)27(35)32-15-11-12-22(32)17-33)30(8)28(36)25(19(3)4)29-26(34)23-13-9-10-14-31(23)20(5)6/h16,18-20,22-25,33H,9-15,17H2,1-8H3,(H,29,34)/t22-,23+,24+,25-/m0/s1
• InChIKey: HHRYUOTVWPEIMN-LIONHTAISA-N
• XLogP: 2.80
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.73
LogP ≤ 5	2.80
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-[[(3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 91598218) is (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

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

The canonical SMILES for (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)C)C(=O)N1CCC[C@H]1CO.

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

The InChIKey is HHRYUOTVWPEIMN-LIONHTAISA-N. The full InChI is InChI=1S/C28H50N4O4/c1-18(2)24(16-21(7)27(35)32-15-11-12-22(32)17-33)30(8)28(36)25(19(3)4)29-26(34)23-13-9-10-14-31(23)20(5)6/h16,18-20,22-25,33H,9-15,17H2,1-8H3,(H,29,34)/t22-,23+,24+,25-/m0/s1.

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

(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 506.73 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 91598218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).