2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate

C33H48N4O6 — CID 59083851

IUPAC2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate
SMILESCOCCOC(=O)NC(C)(C)c1cccc(C(C)(C)N=C=NC(C)(C)c2cccc(C(C)(C)NC(=O)OCCOC)c2)c1
InChIInChI=1S/C33H48N4O6/c1-30(2,24-13-11-15-26(21-24)32(5,6)36-28(38)42-19-17-40-9)34-23-35-31(3,4)25-14-12-16-27(22-25)33(7,8)37-29(39)43-20-18-41-10/h11-16,21-22H,17-20H2,1-10H3,(H,36,38)(H,37,39)
InChIKeyPDLHNBHSIKWFBH-UHFFFAOYSA-N
MW596.77 g/mol
LogP6.25
Rot. Bonds14

About 2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate

2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate (PubChem CID 59083851) has the molecular formula C33H48N4O6 and a molecular weight of 596.77 g/mol. Its IUPAC name is 2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate
PubChem CID59083851
Molecular FormulaC33H48N4O6
Molecular Weight596.77 g/mol
Exact Mass596.36
IUPAC Name2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate
SMILESCOCCOC(=O)NC(C)(C)c1cccc(C(C)(C)N=C=NC(C)(C)c2cccc(C(C)(C)NC(=O)OCCOC)c2)c1
InChIInChI=1S/C33H48N4O6/c1-30(2,24-13-11-15-26(21-24)32(5,6)36-28(38)42-19-17-40-9)34-23-35-31(3,4)25-14-12-16-27(22-25)33(7,8)37-29(39)43-20-18-41-10/h11-16,21-22H,17-20H2,1-10H3,(H,36,38)(H,37,39)
InChIKeyPDLHNBHSIKWFBH-UHFFFAOYSA-N
XLogP6.25
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate (CID 59083851) is 2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate is COCCOC(=O)NC(C)(C)c1cccc(C(C)(C)N=C=NC(C)(C)c2cccc(C(C)(C)NC(=O)OCCOC)c2)c1.
What is the InChIKey of 2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is PDLHNBHSIKWFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O6/c1-30(2,24-13-11-15-26(21-24)32(5,6)36-28(38)42-19-17-40-9)34-23-35-31(3,4)25-14-12-16-27(22-25)33(7,8)37-29(39)43-20-18-41-10/h11-16,21-22H,17-20H2,1-10H3,(H,36,38)(H,37,39).
What are the key properties of 2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 596.77 g/mol, XLogP of 6.25, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[2-[3-[2-[2-[3-[2-(2-methoxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yliminomethylideneamino]propan-2-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 59083851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).