N-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide

C29H41NO7Si — CID 45483132

IUPACN-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide
SMILESCC1(C)O[C@@H]([C@H](O)[C@@H](CNC(=O)c2ccccc2)c2ccc3c(c2)OCO3)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C29H41NO7Si/c1-28(2,3)38(6,7)35-17-24-26(37-29(4,5)36-24)25(31)21(16-30-27(32)19-11-9-8-10-12-19)20-13-14-22-23(15-20)34-18-33-22/h8-15,21,24-26,31H,16-18H2,1-7H3,(H,30,32)/t21-,24-,25+,26+/m0/s1
InChIKeyHZWJSPQRTMLPAY-DTGGKOQTSA-N
MW543.73 g/mol
LogP4.83
Rot. Bonds9

About N-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide

N-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide (PubChem CID 45483132) has the molecular formula C29H41NO7Si and a molecular weight of 543.73 g/mol. Its IUPAC name is N-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide
PubChem CID45483132
Molecular FormulaC29H41NO7Si
Molecular Weight543.73 g/mol
Exact Mass543.27
IUPAC NameN-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide
SMILESCC1(C)O[C@@H]([C@H](O)[C@@H](CNC(=O)c2ccccc2)c2ccc3c(c2)OCO3)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C29H41NO7Si/c1-28(2,3)38(6,7)35-17-24-26(37-29(4,5)36-24)25(31)21(16-30-27(32)19-11-9-8-10-12-19)20-13-14-22-23(15-20)34-18-33-22/h8-15,21,24-26,31H,16-18H2,1-7H3,(H,30,32)/t21-,24-,25+,26+/m0/s1
InChIKeyHZWJSPQRTMLPAY-DTGGKOQTSA-N
XLogP4.83
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide?
The IUPAC name of N-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide (CID 45483132) is N-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide.
What is the SMILES notation for N-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide?
The canonical SMILES for N-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide is CC1(C)O[C@@H]([C@H](O)[C@@H](CNC(=O)c2ccccc2)c2ccc3c(c2)OCO3)[C@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of N-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide?
The InChIKey is HZWJSPQRTMLPAY-DTGGKOQTSA-N. The full InChI is InChI=1S/C29H41NO7Si/c1-28(2,3)38(6,7)35-17-24-26(37-29(4,5)36-24)25(31)21(16-30-27(32)19-11-9-8-10-12-19)20-13-14-22-23(15-20)34-18-33-22/h8-15,21,24-26,31H,16-18H2,1-7H3,(H,30,32)/t21-,24-,25+,26+/m0/s1.
What are the key properties of N-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide?
N-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide has a molecular weight of 543.73 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropyl]benzamide is sourced from PubChem (CID 45483132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).