N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide

C50H68N2O5Si — CID 11803472

IUPACN-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide
SMILESCCCC(CC)(CC)N(CCO)C(=O)c1ccccc1CC(=O)CCc1ccccc1C(=O)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C50H68N2O5Si/c1-10-33-50(11-2,12-3)52(34-36-53)47(56)45-30-22-20-24-40(45)38-41(54)32-31-39-23-19-21-29-44(39)46(55)51(48(4,5)6)35-37-57-58(49(7,8)9,42-25-15-13-16-26-42)43-27-17-14-18-28-43/h13-30,53H,10-12,31-38H2,1-9H3
InChIKeyYORYWWVLIKSMJS-UHFFFAOYSA-N
MW805.19 g/mol
LogP9.04
Rot. Bonds20

About N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide

N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide (PubChem CID 11803472) has the molecular formula C50H68N2O5Si and a molecular weight of 805.19 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide
PubChem CID11803472
Molecular FormulaC50H68N2O5Si
Molecular Weight805.19 g/mol
Exact Mass804.49
IUPAC NameN-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide
SMILESCCCC(CC)(CC)N(CCO)C(=O)c1ccccc1CC(=O)CCc1ccccc1C(=O)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C50H68N2O5Si/c1-10-33-50(11-2,12-3)52(34-36-53)47(56)45-30-22-20-24-40(45)38-41(54)32-31-39-23-19-21-29-44(39)46(55)51(48(4,5)6)35-37-57-58(49(7,8)9,42-25-15-13-16-26-42)43-27-17-14-18-28-43/h13-30,53H,10-12,31-38H2,1-9H3
InChIKeyYORYWWVLIKSMJS-UHFFFAOYSA-N
XLogP9.04
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.19
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide?
The IUPAC name of N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide (CID 11803472) is N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide.
What is the SMILES notation for N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide?
The canonical SMILES for N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide is CCCC(CC)(CC)N(CCO)C(=O)c1ccccc1CC(=O)CCc1ccccc1C(=O)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide?
The InChIKey is YORYWWVLIKSMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N2O5Si/c1-10-33-50(11-2,12-3)52(34-36-53)47(56)45-30-22-20-24-40(45)38-41(54)32-31-39-23-19-21-29-44(39)46(55)51(48(4,5)6)35-37-57-58(49(7,8)9,42-25-15-13-16-26-42)43-27-17-14-18-28-43/h13-30,53H,10-12,31-38H2,1-9H3.
What are the key properties of N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide?
N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide has a molecular weight of 805.19 g/mol, XLogP of 9.04, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[4-[2-[3-ethylhexan-3-yl(2-hydroxyethyl)carbamoyl]phenyl]-3-oxobutyl]benzamide is sourced from PubChem (CID 11803472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).