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

C35H45N5O10 — CID 58462512

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

benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis(3-methoxypropylamino)pyrazin-2-yl]-4-oxobutanoate (PubChem CID 58462512) has the molecular formula C35H45N5O10 and a molecular weight of 695.77 g/mol. Its IUPAC name is benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis(3-methoxypropylamino)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-methoxypropylamino)pyrazin-2-yl]-4-oxobutanoate
• PubChem CID: 58462512
• Molecular Formula: C35H45N5O10
• Molecular Weight: 695.77 g/mol
• Exact Mass: 695.32
• IUPAC Name: benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis(3-methoxypropylamino)pyrazin-2-yl]-4-oxobutanoate
• SMILES: COCCCNc1nc(C(=O)NC(CO)C(=O)OCc2ccccc2)c(NCCCOC)nc1C(=O)CC(CO)C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H45N5O10/c1-47-17-9-15-36-31-29(28(43)19-26(20-41)34(45)49-22-24-11-5-3-6-12-24)39-32(37-16-10-18-48-2)30(40-31)33(44)38-27(21-42)35(46)50-23-25-13-7-4-8-14-25/h3-8,11-14,26-27,41-42H,9-10,15-23H2,1-2H3,(H,36,40)(H,37,39)(H,38,44)
• InChIKey: YSKLVMICGHEPIA-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 207.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.77
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-methoxypropylamino)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-methoxypropylamino)pyrazin-2-yl]-4-oxobutanoate (CID 58462512) is benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis(3-methoxypropylamino)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-methoxypropylamino)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-methoxypropylamino)pyrazin-2-yl]-4-oxobutanoate is COCCCNc1nc(C(=O)NC(CO)C(=O)OCc2ccccc2)c(NCCCOC)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-methoxypropylamino)pyrazin-2-yl]-4-oxobutanoate?

The InChIKey is YSKLVMICGHEPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O10/c1-47-17-9-15-36-31-29(28(43)19-26(20-41)34(45)49-22-24-11-5-3-6-12-24)39-32(37-16-10-18-48-2)30(40-31)33(44)38-27(21-42)35(46)50-23-25-13-7-4-8-14-25/h3-8,11-14,26-27,41-42H,9-10,15-23H2,1-2H3,(H,36,40)(H,37,39)(H,38,44).

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

benzyl 2-(hydroxymethyl)-4-[5-[(3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl)carbamoyl]-3,6-bis(3-methoxypropylamino)pyrazin-2-yl]-4-oxobutanoate has a molecular weight of 695.77 g/mol, XLogP of 2.13, 23 rotatable bonds, 5 hydrogen bond donors, and 14 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-methoxypropylamino)pyrazin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 58462512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).