benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate

C32H49NO7Si — CID 71613600

IUPACbenzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate
SMILESCC1(C)O[C@@H]([C@H](CCCO)N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C32H49NO7Si/c1-31(2,3)41(6,7)38-23-27(35)29-28(39-32(4,5)40-29)26(19-14-20-34)33(21-24-15-10-8-11-16-24)30(36)37-22-25-17-12-9-13-18-25/h8-13,15-18,26-29,34-35H,14,19-23H2,1-7H3/t26-,27+,28-,29+/m0/s1
InChIKeyLWGBSPOTLCKSMP-ICYKMPLBSA-N
MW587.83 g/mol
LogP5.87
Rot. Bonds13

About benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate

benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate (PubChem CID 71613600) has the molecular formula C32H49NO7Si and a molecular weight of 587.83 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate
PubChem CID71613600
Molecular FormulaC32H49NO7Si
Molecular Weight587.83 g/mol
Exact Mass587.33
IUPAC Namebenzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate
SMILESCC1(C)O[C@@H]([C@H](CCCO)N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C32H49NO7Si/c1-31(2,3)41(6,7)38-23-27(35)29-28(39-32(4,5)40-29)26(19-14-20-34)33(21-24-15-10-8-11-16-24)30(36)37-22-25-17-12-9-13-18-25/h8-13,15-18,26-29,34-35H,14,19-23H2,1-7H3/t26-,27+,28-,29+/m0/s1
InChIKeyLWGBSPOTLCKSMP-ICYKMPLBSA-N
XLogP5.87
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.83
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate (CID 71613600) is benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate is CC1(C)O[C@@H]([C@H](CCCO)N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@@H]([C@H](O)CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate?
The InChIKey is LWGBSPOTLCKSMP-ICYKMPLBSA-N. The full InChI is InChI=1S/C32H49NO7Si/c1-31(2,3)41(6,7)38-23-27(35)29-28(39-32(4,5)40-29)26(19-14-20-34)33(21-24-15-10-8-11-16-24)30(36)37-22-25-17-12-9-13-18-25/h8-13,15-18,26-29,34-35H,14,19-23H2,1-7H3/t26-,27+,28-,29+/m0/s1.
What are the key properties of benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate?
benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate has a molecular weight of 587.83 g/mol, XLogP of 5.87, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(1S)-1-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 71613600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).