[(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate

C34H44N2O5 — CID 6606122

About [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate

[(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate (PubChem CID 6606122) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 6606122
• Molecular Formula: C34H44N2O5
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.33
• IUPAC Name: [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (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)Cc1ccccc1
• InChI: InChI=1S/C34H44N2O5/c1-3-13-28(23-31(38)36-34(25-37)19-11-12-20-34)32(39)35-30(22-27-17-9-6-10-18-27)24-41-33(40)29(14-4-2)21-26-15-7-5-8-16-26/h3-10,15-18,28-30,37H,1-2,11-14,19-25H2,(H,35,39)(H,36,38)/t28-,29-,30+/m1/s1
• InChIKey: AVMKOQFTMNLKMV-OCBJUFRSSA-N
• XLogP: 4.70
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.70
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-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate?

The IUPAC name of [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate (CID 6606122) is [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate.

What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate?

The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (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)Cc1ccccc1.

What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate?

The InChIKey is AVMKOQFTMNLKMV-OCBJUFRSSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-3-13-28(23-31(38)36-34(25-37)19-11-12-20-34)32(39)35-30(22-27-17-9-6-10-18-27)24-41-33(40)29(14-4-2)21-26-15-7-5-8-16-26/h3-10,15-18,28-30,37H,1-2,11-14,19-25H2,(H,35,39)(H,36,38)/t28-,29-,30+/m1/s1.

What are the key properties of [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate?

[(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 560.74 g/mol, XLogP of 4.70, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 6606122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).