[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate

C38H46N2O5 — CID 6607336

About [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate

[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate (PubChem CID 6607336) has the molecular formula C38H46N2O5 and a molecular weight of 610.80 g/mol. Its IUPAC name is [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
• PubChem CID: 6607336
• Molecular Formula: C38H46N2O5
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.34
• IUPAC Name: [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
• SMILES: C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
• InChI: InChI=1S/C38H46N2O5/c1-3-5-22-34(25-30-16-9-6-10-17-30)38(44)45-29-35(26-31-18-11-7-12-19-31)39-37(43)33(15-4-2)27-36(42)40(23-24-41)28-32-20-13-8-14-21-32/h3-4,6-14,16-21,33-35,41H,1-2,5,15,22-29H2,(H,39,43)/t33-,34-,35-/m1/s1
• InChIKey: YXORPVHQYCFPCL-YAFWASLJSA-N
• XLogP: 5.69
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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 [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate?

The IUPAC name of [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate (CID 6607336) is [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate.

What is the SMILES notation for [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate?

The canonical SMILES for [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate is C=CCC[C@H](Cc1ccccc1)C(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1.

What is the InChIKey of [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate?

The InChIKey is YXORPVHQYCFPCL-YAFWASLJSA-N. The full InChI is InChI=1S/C38H46N2O5/c1-3-5-22-34(25-30-16-9-6-10-17-30)38(44)45-29-35(26-31-18-11-7-12-19-31)39-37(43)33(15-4-2)27-36(42)40(23-24-41)28-32-20-13-8-14-21-32/h3-4,6-14,16-21,33-35,41H,1-2,5,15,22-29H2,(H,39,43)/t33-,34-,35-/m1/s1.

What are the key properties of [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate?

[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate has a molecular weight of 610.80 g/mol, XLogP of 5.69, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate is sourced from PubChem (CID 6607336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).