benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate

C28H39NO8 — CID 71613403

IUPACbenzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate
SMILESCOCO[C@H](CO)[C@H]1OC(C)(C)O[C@H]1[C@H](CCCO)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H39NO8/c1-28(2)36-25(26(37-28)24(18-31)35-20-33-3)23(15-10-16-30)29(17-21-11-6-4-7-12-21)27(32)34-19-22-13-8-5-9-14-22/h4-9,11-14,23-26,30-31H,10,15-20H2,1-3H3/t23-,24+,25-,26+/m0/s1
InChIKeyONOFOPYNUACAEM-ROXDYWFKSA-N
MW517.62 g/mol
LogP3.47
Rot. Bonds14

About benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate

benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate (PubChem CID 71613403) has the molecular formula C28H39NO8 and a molecular weight of 517.62 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate
PubChem CID71613403
Molecular FormulaC28H39NO8
Molecular Weight517.62 g/mol
Exact Mass517.27
IUPAC Namebenzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate
SMILESCOCO[C@H](CO)[C@H]1OC(C)(C)O[C@H]1[C@H](CCCO)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H39NO8/c1-28(2)36-25(26(37-28)24(18-31)35-20-33-3)23(15-10-16-30)29(17-21-11-6-4-7-12-21)27(32)34-19-22-13-8-5-9-14-22/h4-9,11-14,23-26,30-31H,10,15-20H2,1-3H3/t23-,24+,25-,26+/m0/s1
InChIKeyONOFOPYNUACAEM-ROXDYWFKSA-N
XLogP3.47
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate with MolForge

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Related Compounds

benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 56840455
benzyl N-[[(2S)-2-amino-3-methylbutanoyl]-[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-(phenylmethoxycarbonylamino)amino]-4-phenylbutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbutyl]amino]carbamate
CID 67833020
[(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 58962229
benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate
CID 102450773
benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 102125378
[1-[2,2-dimethyl-5-[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22864439
[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54310583
benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 10892681
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253
benzyl N-[3-(methoxymethoxy)butyl]carbamate
CID 173199640

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate (CID 71613403) is benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate is COCO[C@H](CO)[C@H]1OC(C)(C)O[C@H]1[C@H](CCCO)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate?
The InChIKey is ONOFOPYNUACAEM-ROXDYWFKSA-N. The full InChI is InChI=1S/C28H39NO8/c1-28(2)36-25(26(37-28)24(18-31)35-20-33-3)23(15-10-16-30)29(17-21-11-6-4-7-12-21)27(32)34-19-22-13-8-5-9-14-22/h4-9,11-14,23-26,30-31H,10,15-20H2,1-3H3/t23-,24+,25-,26+/m0/s1.
What are the key properties of benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate?
benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate has a molecular weight of 517.62 g/mol, XLogP of 3.47, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate is sourced from PubChem (CID 71613403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).