[(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate

C36H48N2O5 — CID 6607318

About [(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate

[(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate (PubChem CID 6607318) has the molecular formula C36H48N2O5 and a molecular weight of 588.79 g/mol. Its IUPAC name is [(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate
• PubChem CID: 6607318
• Molecular Formula: C36H48N2O5
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.36
• IUPAC Name: [(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate
• SMILES: C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)NC1(CO)CCCC1
• InChI: InChI=1S/C36H48N2O5/c1-3-5-8-20-31(23-28-16-9-6-10-17-28)35(42)43-26-32(24-29-18-11-7-12-19-29)37-34(41)30(15-4-2)25-33(40)38-36(27-39)21-13-14-22-36/h3-4,6-7,9-12,16-19,30-32,39H,1-2,5,8,13-15,20-27H2,(H,37,41)(H,38,40)/t30-,31-,32-/m1/s1
• InChIKey: UBAWPRQOZTVETH-XWHIBYANSA-N
• XLogP: 5.48
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate?

The IUPAC name of [(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate (CID 6607318) is [(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate.

What is the SMILES notation for [(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate?

The canonical SMILES for [(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate is C=CCCC[C@H](Cc1ccccc1)C(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)NC1(CO)CCCC1.

What is the InChIKey of [(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate?

The InChIKey is UBAWPRQOZTVETH-XWHIBYANSA-N. The full InChI is InChI=1S/C36H48N2O5/c1-3-5-8-20-31(23-28-16-9-6-10-17-28)35(42)43-26-32(24-29-18-11-7-12-19-29)37-34(41)30(15-4-2)25-33(40)38-36(27-39)21-13-14-22-36/h3-4,6-7,9-12,16-19,30-32,39H,1-2,5,8,13-15,20-27H2,(H,37,41)(H,38,40)/t30-,31-,32-/m1/s1.

What are the key properties of [(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate?

[(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate has a molecular weight of 588.79 g/mol, XLogP of 5.48, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhept-6-enoate is sourced from PubChem (CID 6607318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).