N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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

C32H57N5O6 — CID 142814163

About N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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

N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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 142814163) has the molecular formula C32H57N5O6 and a molecular weight of 607.84 g/mol. Its IUPAC name is N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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: N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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: 142814163
• Molecular Formula: C32H57N5O6
• Molecular Weight: 607.84 g/mol
• Exact Mass: 607.43
• IUPAC Name: N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC[C@H](O)CO
• InChI: InChI=1S/C32H57N5O6/c1-20(2)26(17-22(5)30(42)37-16-12-14-24(37)28(40)33-18-23(39)19-38)35(9)31(43)27(32(6,7)8)34-29(41)25-13-10-11-15-36(25)21(3)4/h17,20-21,23-27,38-39H,10-16,18-19H2,1-9H3,(H,33,40)(H,34,41)/b22-17+/t23-,24?,25?,26+,27?/m0/s1
• InChIKey: WRPJPMCXQHVHKC-KYJZTIJGSA-N
• XLogP: 1.67
• TPSA: 142.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.84
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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 N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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 142814163) is N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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 N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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 N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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)C1CCCCN1C(C)C)C(C)(C)C)C(=O)N1CCCC1C(=O)NC[C@H](O)CO.

What is the InChIKey of N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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 WRPJPMCXQHVHKC-KYJZTIJGSA-N. The full InChI is InChI=1S/C32H57N5O6/c1-20(2)26(17-22(5)30(42)37-16-12-14-24(37)28(40)33-18-23(39)19-38)35(9)31(43)27(32(6,7)8)34-29(41)25-13-10-11-15-36(25)21(3)4/h17,20-21,23-27,38-39H,10-16,18-19H2,1-9H3,(H,33,40)(H,34,41)/b22-17+/t23-,24?,25?,26+,27?/m0/s1.

What are the key properties of N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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?

N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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 607.84 g/mol, XLogP of 1.67, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(E,3S)-6-[2-[[(2S)-2,3-dihydroxypropyl]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 142814163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).