[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate

C33H42N2O5 — CID 135739041

About [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate

[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate (PubChem CID 135739041) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 135739041
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
• SMILES: C=CC[C@@H](CC(=O)NC1(CO)CCCC1)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H42N2O5/c1-3-13-27(22-30(37)35-33(24-36)19-11-12-20-33)31(38)34-29(26-17-9-6-10-18-26)23-40-32(39)28(14-4-2)21-25-15-7-5-8-16-25/h3-10,15-18,27-29,36H,1-2,11-14,19-24H2,(H,34,38)(H,35,37)/t27-,28+,29+/m0/s1
• InChIKey: NWUNLSIAFPQGLE-ZGIBFIJWSA-N
• XLogP: 4.83
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate?

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate (CID 135739041) is [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate?

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate is C=CC[C@@H](CC(=O)NC1(CO)CCCC1)C(=O)N[C@H](COC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1.

What is the InChIKey of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate?

The InChIKey is NWUNLSIAFPQGLE-ZGIBFIJWSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-3-13-27(22-30(37)35-33(24-36)19-11-12-20-33)31(38)34-29(26-17-9-6-10-18-26)23-40-32(39)28(14-4-2)21-25-15-7-5-8-16-25/h3-10,15-18,27-29,36H,1-2,11-14,19-24H2,(H,34,38)(H,35,37)/t27-,28+,29+/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate?

[(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 546.71 g/mol, XLogP of 4.83, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 135739041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).