2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate

C30H44N2O8 — CID 66801800

About 2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate

2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate (PubChem CID 66801800) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate.

Molecular Properties

• Compound Name: 2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate
• PubChem CID: 66801800
• Molecular Formula: C30H44N2O8
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.31
• IUPAC Name: 2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate
• SMILES: COc1cc(CO)cc(C(C)(C)OC(=O)NCCCCCCNC(=O)OC(C)(C)c2cc(OC)cc(OC)c2)c1
• InChI: InChI=1S/C30H44N2O8/c1-29(2,22-14-21(20-33)15-24(16-22)36-5)39-27(34)31-12-10-8-9-11-13-32-28(35)40-30(3,4)23-17-25(37-6)19-26(18-23)38-7/h14-19,33H,8-13,20H2,1-7H3,(H,31,34)(H,32,35)
• InChIKey: YFRHFXZZYLEDGL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 124.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate?

The IUPAC name of 2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate (CID 66801800) is 2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate.

What is the SMILES notation for 2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate?

The canonical SMILES for 2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate is COc1cc(CO)cc(C(C)(C)OC(=O)NCCCCCCNC(=O)OC(C)(C)c2cc(OC)cc(OC)c2)c1.

What is the InChIKey of 2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate?

The InChIKey is YFRHFXZZYLEDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O8/c1-29(2,22-14-21(20-33)15-24(16-22)36-5)39-27(34)31-12-10-8-9-11-13-32-28(35)40-30(3,4)23-17-25(37-6)19-26(18-23)38-7/h14-19,33H,8-13,20H2,1-7H3,(H,31,34)(H,32,35).

What are the key properties of 2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate?

2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate has a molecular weight of 560.69 g/mol, XLogP of 5.39, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 66801800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).