[(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate

C38H46N2O6 — CID 6607232

About [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate

[(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate (PubChem CID 6607232) has the molecular formula C38H46N2O6 and a molecular weight of 626.79 g/mol. Its IUPAC name is [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
• PubChem CID: 6607232
• Molecular Formula: C38H46N2O6
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.34
• IUPAC Name: [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
• SMILES: C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC)[C@@H](OC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H46N2O6/c1-4-15-32(26-35(42)40(23-24-41)27-30-19-11-7-12-20-30)37(43)39-34(28-45-3)36(31-21-13-8-14-22-31)46-38(44)33(16-5-2)25-29-17-9-6-10-18-29/h4-14,17-22,32-34,36,41H,1-2,15-16,23-28H2,3H3,(H,39,43)/t32-,33-,34+,36+/m1/s1
• InChIKey: RTVKKBCWGJQSCZ-RJUWYKDSSA-N
• XLogP: 5.44
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate?

The IUPAC name of [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate (CID 6607232) is [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate.

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

The canonical SMILES for [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate is C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC)[C@@H](OC(=O)[C@H](CC=C)Cc1ccccc1)c1ccccc1.

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

The InChIKey is RTVKKBCWGJQSCZ-RJUWYKDSSA-N. The full InChI is InChI=1S/C38H46N2O6/c1-4-15-32(26-35(42)40(23-24-41)27-30-19-11-7-12-20-30)37(43)39-34(28-45-3)36(31-21-13-8-14-22-31)46-38(44)33(16-5-2)25-29-17-9-6-10-18-29/h4-14,17-22,32-34,36,41H,1-2,15-16,23-28H2,3H3,(H,39,43)/t32-,33-,34+,36+/m1/s1.

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

[(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate has a molecular weight of 626.79 g/mol, XLogP of 5.44, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate is sourced from PubChem (CID 6607232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).