[(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate

C28H38N2O7 — CID 6606311

About [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate

[(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate (PubChem CID 6606311) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate
• PubChem CID: 6606311
• Molecular Formula: C28H38N2O7
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.27
• IUPAC Name: [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate
• SMILES: C=CCCCC(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N1CCC[C@H]1CO)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H38N2O7/c1-3-5-7-15-26(33)36-20-24(28(35)37-19-21-12-8-6-9-13-21)29-27(34)22(11-4-2)17-25(32)30-16-10-14-23(30)18-31/h3-4,6,8-9,12-13,22-24,31H,1-2,5,7,10-11,14-20H2,(H,29,34)/t22-,23+,24-/m1/s1
• InChIKey: FEMNTBQSGAOMLY-TZRRMPRUSA-N
• XLogP: 2.68
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate?

The IUPAC name of [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate (CID 6606311) is [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate.

What is the SMILES notation for [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate?

The canonical SMILES for [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate is C=CCCCC(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N1CCC[C@H]1CO)C(=O)OCc1ccccc1.

What is the InChIKey of [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate?

The InChIKey is FEMNTBQSGAOMLY-TZRRMPRUSA-N. The full InChI is InChI=1S/C28H38N2O7/c1-3-5-7-15-26(33)36-20-24(28(35)37-19-21-12-8-6-9-13-21)29-27(34)22(11-4-2)17-25(32)30-16-10-14-23(30)18-31/h3-4,6,8-9,12-13,22-24,31H,1-2,5,7,10-11,14-20H2,(H,29,34)/t22-,23+,24-/m1/s1.

What are the key properties of [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate?

[(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate has a molecular weight of 514.62 g/mol, XLogP of 2.68, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate is sourced from PubChem (CID 6606311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).