2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate

C38H46N2O6 — CID 122404812

About 2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate

2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate (PubChem CID 122404812) has the molecular formula C38H46N2O6 and a molecular weight of 626.79 g/mol. Its IUPAC name is 2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate
• PubChem CID: 122404812
• Molecular Formula: C38H46N2O6
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.34
• IUPAC Name: 2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate
• SMILES: C=CCC[C@H](Cc1ccccc1)C(=O)OCCNC(=O)C(CC=C)CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C38H46N2O6/c1-3-5-17-33(24-29-13-8-6-9-14-29)38(44)45-23-22-39-37(43)32(12-4-2)26-36(42)40-34(27-41)25-30-18-20-35(21-19-30)46-28-31-15-10-7-11-16-31/h3-4,6-11,13-16,18-21,32-34,41H,1-2,5,12,17,22-28H2,(H,39,43)(H,40,42)/t32?,33-,34+/m1/s1
• InChIKey: GIOJWNSHWSXBRM-HDXMDBOXSA-N
• XLogP: 5.35
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate?

The IUPAC name of 2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate (CID 122404812) is 2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate.

What is the SMILES notation for 2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate?

The canonical SMILES for 2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate is C=CCC[C@H](Cc1ccccc1)C(=O)OCCNC(=O)C(CC=C)CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate?

The InChIKey is GIOJWNSHWSXBRM-HDXMDBOXSA-N. The full InChI is InChI=1S/C38H46N2O6/c1-3-5-17-33(24-29-13-8-6-9-14-29)38(44)45-23-22-39-37(43)32(12-4-2)26-36(42)40-34(27-41)25-30-18-20-35(21-19-30)46-28-31-15-10-7-11-16-31/h3-4,6-11,13-16,18-21,32-34,41H,1-2,5,12,17,22-28H2,(H,39,43)(H,40,42)/t32?,33-,34+/m1/s1.

What are the key properties of 2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate?

2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate has a molecular weight of 626.79 g/mol, XLogP of 5.35, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate is sourced from PubChem (CID 122404812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).