benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate

C34H51NO7Si — CID 71613401

IUPACbenzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
SMILESC=CC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H51NO7Si/c1-10-17-28(35(22-26-18-13-11-14-19-26)32(36)38-23-27-20-15-12-16-21-27)30-31(42-34(5,6)41-30)29(39-25-37-7)24-40-43(8,9)33(2,3)4/h10-16,18-21,28-31H,1,17,22-25H2,2-9H3/t28-,29+,30-,31+/m0/s1
InChIKeyPUAQWQFZVLMZPZ-XFBWMNOSSA-N
MW613.87 g/mol
LogP7.30
Rot. Bonds15

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

benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate (PubChem CID 71613401) has the molecular formula C34H51NO7Si and a molecular weight of 613.87 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
PubChem CID71613401
Molecular FormulaC34H51NO7Si
Molecular Weight613.87 g/mol
Exact Mass613.34
IUPAC Namebenzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
SMILESC=CC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H51NO7Si/c1-10-17-28(35(22-26-18-13-11-14-19-26)32(36)38-23-27-20-15-12-16-21-27)30-31(42-34(5,6)41-30)29(39-25-37-7)24-40-43(8,9)33(2,3)4/h10-16,18-21,28-31H,1,17,22-25H2,2-9H3/t28-,29+,30-,31+/m0/s1
InChIKeyPUAQWQFZVLMZPZ-XFBWMNOSSA-N
XLogP7.30
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.87
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5s,6r,8r,9r)-1-Benzyl-6-[3-(benzyl-oxy)propyl]-2-oxo-3,7-dioxa-1-azaspiro[4.4] nonane-8,9-diyl diacetate
CID 129734273
(5s,6r,8s,9r)-1-Benzyl-6-[3-(benzyl-oxy)propyl]-2-oxo-3,7-dioxa-1-azaspiro[4.4] nonane-8,9-diyl diacetate
CID 129734288
benzyl (3aS,5R,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 134831444
[(3S,4R,7R,8R)-6-acetyloxy-2-benzyl-3-methyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 134845131
(4R)-3-benzyl-4-[(Z,1R,2R)-1-hydroxy-2-phenylmethoxyhexadec-3-enyl]-1,3-oxazolidin-2-one
CID 134845582
benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]-N-prop-2-enylcarbamate
CID 134849462
benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134877439
benzyl (3aR,4R,6R,7S,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134923928
[1-Benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013775
[(2R,3R,4S)-1-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013961
[(2R,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135013962
[(2S,3S,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135039715

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate (CID 71613401) is benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate is C=CC[C@@H]([C@@H]1OC(C)(C)O[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate?
The InChIKey is PUAQWQFZVLMZPZ-XFBWMNOSSA-N. The full InChI is InChI=1S/C34H51NO7Si/c1-10-17-28(35(22-26-18-13-11-14-19-26)32(36)38-23-27-20-15-12-16-21-27)30-31(42-34(5,6)41-30)29(39-25-37-7)24-40-43(8,9)33(2,3)4/h10-16,18-21,28-31H,1,17,22-25H2,2-9H3/t28-,29+,30-,31+/m0/s1.
What are the key properties of benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate?
benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate has a molecular weight of 613.87 g/mol, XLogP of 7.30, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate is sourced from PubChem (CID 71613401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).