(2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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

C35H61N5O4 — CID 90730695

About (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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 90730695) has the molecular formula C35H61N5O4 and a molecular weight of 615.90 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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: 90730695
• Molecular Formula: C35H61N5O4
• Molecular Weight: 615.90 g/mol
• Exact Mass: 615.47
• IUPAC Name: (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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: CC(=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)NC1CCCCC1
• InChI: InChI=1S/C35H61N5O4/c1-23(2)29(22-25(5)33(43)40-21-15-19-28(40)31(41)36-26-16-11-10-12-17-26)38(9)34(44)30(35(6,7)8)37-32(42)27-18-13-14-20-39(27)24(3)4/h22-24,26-30H,10-21H2,1-9H3,(H,36,41)(H,37,42)/t27-,28+,29-,30-/m1/s1
• InChIKey: YRSUSHHXOCVTLD-GOGZTAQTSA-N
• XLogP: 4.65
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.90
LogP ≤ 5	4.65
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-(cyclohexylcarbamoyl)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-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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 90730695) is (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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 CC(=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)NC1CCCCC1.

What is the InChIKey of (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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 YRSUSHHXOCVTLD-GOGZTAQTSA-N. The full InChI is InChI=1S/C35H61N5O4/c1-23(2)29(22-25(5)33(43)40-21-15-19-28(40)31(41)36-26-16-11-10-12-17-26)38(9)34(44)30(35(6,7)8)37-32(42)27-18-13-14-20-39(27)24(3)4/h22-24,26-30H,10-21H2,1-9H3,(H,36,41)(H,37,42)/t27-,28+,29-,30-/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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-[[(3S)-6-[(2S)-2-(cyclohexylcarbamoyl)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 615.90 g/mol, XLogP of 4.65, 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-(cyclohexylcarbamoyl)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 90730695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).