benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate

C39H53N5O12 — CID 58462498

About benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate

benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate (PubChem CID 58462498) has the molecular formula C39H53N5O12 and a molecular weight of 783.88 g/mol. Its IUPAC name is benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate
• PubChem CID: 58462498
• Molecular Formula: C39H53N5O12
• Molecular Weight: 783.88 g/mol
• Exact Mass: 783.37
• IUPAC Name: benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate
• SMILES: COCCOCCCNc1nc(C(=O)NC(CO)C(=O)OCc2ccccc2)c(NCCCOCCOC)nc1C(=O)CC(CO)C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H53N5O12/c1-51-19-21-53-17-9-15-40-35-33(32(47)23-30(24-45)38(49)55-26-28-11-5-3-6-12-28)43-36(41-16-10-18-54-22-20-52-2)34(44-35)37(48)42-31(25-46)39(50)56-27-29-13-7-4-8-14-29/h3-8,11-14,30-31,45-46H,9-10,15-27H2,1-2H3,(H,40,44)(H,41,43)(H,42,48)
• InChIKey: DPMNUWBKZJBPNJ-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 225.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.88
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate?

The IUPAC name of benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate (CID 58462498) is benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate.

What is the SMILES notation for benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate?

The canonical SMILES for benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate is COCCOCCCNc1nc(C(=O)NC(CO)C(=O)OCc2ccccc2)c(NCCCOCCOC)nc1C(=O)CC(CO)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate?

The InChIKey is DPMNUWBKZJBPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O12/c1-51-19-21-53-17-9-15-40-35-33(32(47)23-30(24-45)38(49)55-26-28-11-5-3-6-12-28)43-36(41-16-10-18-54-22-20-52-2)34(44-35)37(48)42-31(25-46)39(50)56-27-29-13-7-4-8-14-29/h3-8,11-14,30-31,45-46H,9-10,15-27H2,1-2H3,(H,40,44)(H,41,43)(H,42,48).

What are the key properties of benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate?

benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate has a molecular weight of 783.88 g/mol, XLogP of 2.17, 29 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis[3-(2-methoxyethoxy)propylamino]pyrazin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 58462498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).