N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide

C30H45F3N4O7Si — CID 22405486

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NC(CO)(CO)CO)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C30H45F3N4O7Si/c1-19(2)24(25(30(31,32)33)44-45(6,7)28(3,4)5)35-23(41)15-37-22(20-11-9-8-10-12-20)14-13-21(26(37)42)34-27(43)36-29(16-38,17-39)18-40/h8-14,19,24-25,38-40H,15-18H2,1-7H3,(H,35,41)(H2,34,36,43)
InChIKeyPXAPRSCGCCMONH-UHFFFAOYSA-N
MW658.79 g/mol
LogP3.45
Rot. Bonds13

About N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide

N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide (PubChem CID 22405486) has the molecular formula C30H45F3N4O7Si and a molecular weight of 658.79 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide
PubChem CID22405486
Molecular FormulaC30H45F3N4O7Si
Molecular Weight658.79 g/mol
Exact Mass658.30
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NC(CO)(CO)CO)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C30H45F3N4O7Si/c1-19(2)24(25(30(31,32)33)44-45(6,7)28(3,4)5)35-23(41)15-37-22(20-11-9-8-10-12-20)14-13-21(26(37)42)34-27(43)36-29(16-38,17-39)18-40/h8-14,19,24-25,38-40H,15-18H2,1-7H3,(H,35,41)(H2,34,36,43)
InChIKeyPXAPRSCGCCMONH-UHFFFAOYSA-N
XLogP3.45
TPSA162.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 53.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide (CID 22405486) is N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)NC(CO)(CO)CO)c1=O)C(O[Si](C)(C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide?
The InChIKey is PXAPRSCGCCMONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45F3N4O7Si/c1-19(2)24(25(30(31,32)33)44-45(6,7)28(3,4)5)35-23(41)15-37-22(20-11-9-8-10-12-20)14-13-21(26(37)42)34-27(43)36-29(16-38,17-39)18-40/h8-14,19,24-25,38-40H,15-18H2,1-7H3,(H,35,41)(H2,34,36,43).
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide?
N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide has a molecular weight of 658.79 g/mol, XLogP of 3.45, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]-2-oxo-6-phenyl-1-pyridinyl]acetamide is sourced from PubChem (CID 22405486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).