[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate

C32H40N2O7 — CID 6606422

About [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate

[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate (PubChem CID 6606422) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate
• PubChem CID: 6606422
• Molecular Formula: C32H40N2O7
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.28
• IUPAC Name: [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate
• SMILES: C=CCCCC(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H40N2O7/c1-3-5-8-18-30(37)40-24-28(32(39)41-23-26-16-11-7-12-17-26)33-31(38)27(13-4-2)21-29(36)34(19-20-35)22-25-14-9-6-10-15-25/h3-4,6-7,9-12,14-17,27-28,35H,1-2,5,8,13,18-24H2,(H,33,38)/t27-,28-/m1/s1
• InChIKey: NCTMLBOHNFJHPQ-VSGBNLITSA-N
• XLogP: 3.72
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate?

The IUPAC name of [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate (CID 6606422) is [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate.

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

The canonical SMILES for [(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate is C=CCCCC(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)C(=O)OCc1ccccc1.

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

The InChIKey is NCTMLBOHNFJHPQ-VSGBNLITSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-3-5-8-18-30(37)40-24-28(32(39)41-23-26-16-11-7-12-17-26)33-31(38)27(13-4-2)21-29(36)34(19-20-35)22-25-14-9-6-10-15-25/h3-4,6-7,9-12,14-17,27-28,35H,1-2,5,8,13,18-24H2,(H,33,38)/t27-,28-/m1/s1.

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

[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate has a molecular weight of 564.68 g/mol, XLogP of 3.72, 19 rotatable bonds, 2 hydrogen bond donors, and 7 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-oxo-3-phenylmethoxypropyl] hex-5-enoate is sourced from PubChem (CID 6606422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).