[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate

C43H48N2O6 — CID 122405014

About [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate

[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate (PubChem CID 122405014) has the molecular formula C43H48N2O6 and a molecular weight of 688.87 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate
• PubChem CID: 122405014
• Molecular Formula: C43H48N2O6
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.35
• IUPAC Name: [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate
• SMILES: C=CCC(CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H48N2O6/c1-3-14-36(28-41(47)44-38(29-46)27-33-22-24-39(25-23-33)50-30-34-18-10-6-11-19-34)42(48)45-40(35-20-12-7-13-21-35)31-51-43(49)37(15-4-2)26-32-16-8-5-9-17-32/h3-13,16-25,36-38,40,46H,1-2,14-15,26-31H2,(H,44,47)(H,45,48)/t36?,37-,38-,40+/m0/s1
• InChIKey: SRMYJMZHMYXNBZ-MURDRDHFSA-N
• XLogP: 6.70
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
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 [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate?

The IUPAC name of [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate (CID 122405014) is [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate.

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

The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate is C=CCC(CC(=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccccc1)c1ccccc1.

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

The InChIKey is SRMYJMZHMYXNBZ-MURDRDHFSA-N. The full InChI is InChI=1S/C43H48N2O6/c1-3-14-36(28-41(47)44-38(29-46)27-33-22-24-39(25-23-33)50-30-34-18-10-6-11-19-34)42(48)45-40(35-20-12-7-13-21-35)31-51-43(49)37(15-4-2)26-32-16-8-5-9-17-32/h3-13,16-25,36-38,40,46H,1-2,14-15,26-31H2,(H,44,47)(H,45,48)/t36?,37-,38-,40+/m0/s1.

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

[(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate has a molecular weight of 688.87 g/mol, XLogP of 6.70, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-benzylpent-4-enoate is sourced from PubChem (CID 122405014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).