propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H34N2O6 — CID 141365826

IUPACpropan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#CCOc1ccc(-c2ccc(OC(C)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc2)cc1OC
InChIInChI=1S/C27H34N2O6/c1-8-15-33-23-14-11-21(16-24(23)32-7)20-9-12-22(13-10-20)35-19(6)28-26(30)25(17(2)3)29-27(31)34-18(4)5/h1,9-14,16-19,25H,15H2,2-7H3,(H,28,30)(H,29,31)
InChIKeyVFUSXUGDEJLXFT-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.37
Rot. Bonds11

About propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 141365826) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID141365826
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Namepropan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#CCOc1ccc(-c2ccc(OC(C)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc2)cc1OC
InChIInChI=1S/C27H34N2O6/c1-8-15-33-23-14-11-21(16-24(23)32-7)20-9-12-22(13-10-20)35-19(6)28-26(30)25(17(2)3)29-27(31)34-18(4)5/h1,9-14,16-19,25H,15H2,2-7H3,(H,28,30)(H,29,31)
InChIKeyVFUSXUGDEJLXFT-UHFFFAOYSA-N
XLogP4.37
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 141365826) is propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C#CCOc1ccc(-c2ccc(OC(C)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc2)cc1OC.
What is the InChIKey of propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VFUSXUGDEJLXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-8-15-33-23-14-11-21(16-24(23)32-7)20-9-12-22(13-10-20)35-19(6)28-26(30)25(17(2)3)29-27(31)34-18(4)5/h1,9-14,16-19,25H,15H2,2-7H3,(H,28,30)(H,29,31).
What are the key properties of propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 482.58 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 141365826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).