2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate

C26H43N5O8 — CID 53254464

About 2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate

2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate (PubChem CID 53254464) has the molecular formula C26H43N5O8 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate.

Molecular Properties

• Compound Name: 2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate
• PubChem CID: 53254464
• Molecular Formula: C26H43N5O8
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.31
• IUPAC Name: 2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate
• SMILES: COc1cc(OC)cc(C(C)(C)OC(=O)NNCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C26H43N5O8/c1-24(2,3)37-21(32)29-20(30-22(33)38-25(4,5)6)27-12-11-13-28-31-23(34)39-26(7,8)17-14-18(35-9)16-19(15-17)36-10/h14-16,28H,11-13H2,1-10H3,(H,31,34)(H2,27,29,30,32,33)
• InChIKey: ILUXQUUQQYRJMD-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 157.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate?

The IUPAC name of 2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate (CID 53254464) is 2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate.

What is the SMILES notation for 2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate?

The canonical SMILES for 2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate is COc1cc(OC)cc(C(C)(C)OC(=O)NNCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of 2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate?

The InChIKey is ILUXQUUQQYRJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O8/c1-24(2,3)37-21(32)29-20(30-22(33)38-25(4,5)6)27-12-11-13-28-31-23(34)39-26(7,8)17-14-18(35-9)16-19(15-17)36-10/h14-16,28H,11-13H2,1-10H3,(H,31,34)(H2,27,29,30,32,33).

What are the key properties of 2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate?

2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate has a molecular weight of 553.66 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethoxyphenyl)propan-2-yl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propylamino]carbamate is sourced from PubChem (CID 53254464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).